Publisher: IUCr   (Total: 10 journals)   [Sort alphabetically]

Showing 1 - 10 of 10 Journals sorted by number of followers
Acta Crystallographica Section A: Foundations and Advances     Hybrid Journal   (Followers: 8, SJR: 5.99, CiteScore: 13)
Acta Crystallographica Section C: Structural Chemistry     Hybrid Journal   (Followers: 8, SJR: 0.834, CiteScore: 3)
Acta Crystallographica Section F: Structural Biology Communications     Hybrid Journal   (Followers: 8, SJR: 0.592, CiteScore: 1)
J. of Applied Crystallography     Hybrid Journal   (Followers: 7, SJR: 1.635, CiteScore: 3)
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials     Hybrid Journal   (Followers: 6, SJR: 1.654, CiteScore: 5)
Acta Crystallographica Section D : Biological Crystallography     Hybrid Journal   (Followers: 5)
Acta Crystallographica Section E : Crystallographic Communications     Open Access   (Followers: 3, SJR: 0.153, CiteScore: 0)
J. of Synchrotron Radiation     Open Access   (Followers: 3, SJR: 1.65, CiteScore: 3)
IUCrData     Open Access   (Followers: 1)
IUCrJ     Open Access   (SJR: 3.212, CiteScore: 5)
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Acta Crystallographica Section C: Structural Chemistry
Journal Prestige (SJR): 0.834
Citation Impact (citeScore): 3
Number of Followers: 8  
 
  Hybrid Journal Hybrid journal (It can contain Open Access articles)
ISSN (Print) 2053-2296 - ISSN (Online) 1600-5759
Published by IUCr Homepage  [10 journals]
  • Crystal structure and characterization of monascin from the extracts of
           Monascus purpureus-fermented rice

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      Authors: Xu; J.-Y., Li, H.-Q., Chen, J.-M., Chen, F.-Z.
      Abstract: We present a novel solid form of monascin, an azaphilonoid derivative extracted from Monascus purpureus-fermented rice. The crystal structure, C21H26O5, was characterized by single-crystal X-ray diffraction and belongs to the orthorhombic space group P212121. To gain insight into the electronic properties of the short contacts in the crystalline state of monascin, we utilized the Experimental Library of Multipolar Atom Model 2 (ELMAM2) database to transfer the electron density of monascin in its crystalline state. Hirshfeld surface analysis, fingerprint analysis, electronic properties and energetic characterization reveal that intermolecular C—H...O hydrogen bonds play a crucial role in the noncovalent bonding interactions by connecting molecules into two- and three-dimensional networks. The molecular electrostatic potential (MEP) map of the monascin molecule demonstrates that negatively charged regions located at four O atoms are favoured binding sites for more positively charged amino acid residues during molecular recognition. In addition, powder X-ray diffraction confirms that no transformation occurs during the crystallization of monascin.
      Keywords: monascin; crystal structure; electrostatic potential; molecular recognition; azaphilonoid; Monascus purpureus; fermented rice
      Citation: urn:issn:2053-2296
      PubDate: 2024-07-19
      DOI: 10.1107/S2053229624006788
      Issue No: Vol. 80, No. 8 (2024)
       
  • The pattern of bifurcated hydrogen bonds in thiourea cocrystals with
           diazine derivatives: experimental and quantum theoretical studies

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      Authors: Wzgarda-Raj; K., Olszewski, A., Palusiak, M.
      Abstract: Cocrystals of thiourea with pyrazine N-oxide as thiourea–pyrazine N-oxide (2/1), C4H4N2O·2CH4N2S, (I), and with phenazine as thiourea–phenazine (6/7), 7C12H8N2·6CH4N2S, (II), both crystallize in the monoclinic space group P21/c. In the crystalline state, molecules of both components are linked by N—H...N hydrogen bonds. In addition, there are R22(8) hydrogen-bond synthons between thiourea molecules in both crystal structures. Furthermore, bifurcated hydrogen bonds between the –NH groups in the thiourea molecule and the N and O atoms in the N-oxide ring [in (I)], as well as the N atom in the central phenazine ring [in (II)], play a significant role in both structures. This emerging motif was thoroughly examined using quantum chemistry methods.
      Keywords: crystal structure; bifurcated hydrogen bond; thiourea; diazine derivative; quantum theoretical studies; phenazine; pyrazine N-oxide
      Citation: urn:issn:2053-2296
      PubDate: 2024-07-19
      DOI: 10.1107/S2053229624006259
      Issue No: Vol. 80, No. 8 (2024)
       
  • Synthesis, structure and red-light emission of a manganese halide directed
           by a methyldiphenylphosphine oxide complex

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      Authors: Li; J.-W., Niu, M., Feng, W., Dong, W., Liu, Y., Yang, J., Wang, C., Zhang, H., Song, W.-W.
      Abstract: Controlling the optical activity of halide perovskite materials through modulation of the coordination configurations of the metal ions is important. Herein, a novel manganese-based halide, specifically diaquatetrakis(methyldiphenylphosphine oxide)manganese(II) tetrachloridomanganate(II), [Mn(C13H13OP)4(H2O)2][MnCl4] or [Mn(MDPPO)4(H2O)2][MnCl4] (MDPPO is methyldiphenylphosphine oxide), was synthesized through the solvothermal reaction of MnCl2 with the neutral molecule MDPPO. In this compound, [Mn(MDPPO)4(H2O)2]2+ acts as the cation, while [MnCl4]2− serves as the anion, enabling the co-existence of tetrahedral and octahedral structures within the same system. Remarkably, the compound exhibits efficient red-light emission at 662 nm, distinct from the green-light emission typically observed in MnX4-based halides. Theoretical calculations show that the red emission comes from the charge transfer from the MDPPO to the Mn2+ of [MnCl4]2−. This work provides a new perspective for the design and synthesis of red-light-emitting manganese-based halides with unique structures.
      Keywords: crystal structure; manganese halide; methyldiphenylphosphine oxide; red-light emission; theoretical calculations; perovskite; photoluminescence
      Citation: urn:issn:2053-2296
      PubDate: 2024-07-12
      DOI: 10.1107/S2053229624006405
      Issue No: Vol. 80, No. 8 (2024)
       
  • Crystal structure and Hirshfeld surface analysis of two iHOFs based on
           CH...NC hydrogen bonding

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      Authors: Qin; Q., Liu, J., Luan, X., Xu, J., Jiang, L.
      Abstract: Two ionic hydrogen-bonded organic frameworks (iHOFs) assembled from 4-cyano-N-(4-cyanobenzyl)pyridinium, have been crystallized with Br− and antimony(III) pentabromide, [SbBr5]2−, as counter-ions and characterized. These are 4-cyano-N-(4-cyanobenzyl)pyridinium bromide, C14H10N3+·Br−, and bis[4-cyano-N-(4-cyanobenzyl)pyridinium] antimony(III) pentabromide, (C14H10N3)2[SbBr5]. The CH...NC interactions induced by templating anions construct disparate frameworks. Hirshfeld surface analysis indicated that these crystals exhibit two types of hydrogen-bonding interactions, specifically CH...NC and CH...Br. Consecutive reverse-parallel CH...NC hydrogen-bonding interactions in these crystals induced the formation of a large number of CH...NC bonds which exhibit both cis and trans configurations.
      Keywords: crystal structure; CH...NC hydrogen bond; hierarchical self-assembly; iHOFs; Hirshfeld surface; template effect; counter-ion; nanotube
      Citation: urn:issn:2053-2296
      PubDate: 2024-07-12
      DOI: 10.1107/S2053229624005850
      Issue No: Vol. 80, No. 8 (2024)
       
  • Crystal structure and cryomagnetic study of a mononuclear erbium(III)
           oxamate inclusion complex

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      Authors: Araujo Junior; C.R., Oliveira, W.X.C., Pinheiro, C.B., Pedroso, E.F., Nunes, W.C., Almeida, A.A. de, Knobel, M., Julve, M., Pereira, C.L.M.
      Abstract: The synthesis, crystal structure and magnetic properties of an oxamate-containing erbium(III) complex, namely, tetrabutylammonium aqua[N-(2,4,6-trimethylphenyl)oxamato]erbium(III)–dimethyl sulfoxide–water (1/3/1.5), (C16H36N)[Er(C11H12NO3)4(H2O)]·3C2H6OS·1.5H2O or n-Bu4N[Er(Htmpa)4(H2O)]·3DMSO·1.5H2O (1), are reported. The crystal structure of 1 reveals the occurrence of an erbium(III) ion, which is surrounded by four N-phenyl-substituted oxamate ligands and one water molecule in a nine-coordinated environment, together with one tetrabutylammonium cation acting as a counter-ion, and one water and three dimethyl sulfoxide (DMSO) molecules of crystallization. Variable-temperature static (dc) and dynamic (ac) magnetic measurements were carried out for this mononuclear complex, revealing that it behaves as a field-induced single-ion magnet (SIM) below 5.0 K.
      Keywords: erbium(III); oxamate; crystal structure; magnetic properties; single-ion magnet; spin qubit candidate; cryomagnetic; SIM
      Citation: urn:issn:2053-2296
      PubDate: 2024-07-10
      DOI: 10.1107/S2053229624005977
      Issue No: Vol. 80, No. 8 (2024)
       
  • A novel one-dimensional thiocyanate-bridged cobalt(III) complex:
           synthesis, crystal structure characterization and Hirshfeld surface
           analysis

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      Authors: Mandal; U., Rizzoli, C., Chakraborty, B., Bandyopadhyay, D., Mandal, S.
      Abstract: A new one-dimensional thiocyanate-bridged cobalt(III) Schiff base complex, namely, catena-poly[[[4-bromo-2-((Z)-{[2-(thiophen-2-yl)ethyl]imino}methyl)phenolato-κ2N,O]cobalt(III)]-μ-thiocyanato-κ2N:S], [Co(SCN)(C13H11BrNOS)2]n or [Co(μ1,3-SCN)L2]n (1), where HL is 4-bromo-2-((Z)-{[2-(thiophene-2-yl)ethyl]imino}methyl)phenol, a bidentate Schiff base prepared from the condensation reaction of 5-bromosalicylaldehyde and 2-(thiophen-2-yl)ethylamine, has been synthesized by stirring Co(ClO4)2·6H2O, the Schiff base HL and ammonium thiocyanate (in a 1:2:1 molar ratio) in ethanol medium. The complex was characterized by FT–IR, electronic spectra and single-crystal X-ray diffraction (SC-XRD) studies. The SC-XRD data suggest that the compound crystallizes in the orthorhombic space group Pca21. The CoIII ion in 1 adopts a distorted octahedral geometry, the metal sites being six-coordinated by one thiocyanate N atom and one thiocyanate S atom in apical positions, and by two imine N atoms and two phenolate O atoms from two anionic L− ligands which form the basal plane. The thiocyanate ligand acts as a μ-1,3 bridge, joining neighbouring CoIII atoms and forming a uniform zigzag one-dimensional polymeric chain. The crystallographic data were also used in the Hirshfeld surface (HS) analysis, which aimed to investigate the nature and quantitative significance of any noncovalent intermolecular interactions inside the crystal lattice. The crystal void parameters have also been computed and show the molecules to be tightly packed.
      Keywords: cobalt(III); thiocyanate; Schiff base; crystal structure; Hirshfeld surface; diamagnetic; one-dimensional coordination complex
      Citation: urn:issn:2053-2296
      PubDate: 2024-07-10
      DOI: 10.1107/S2053229624006375
      Issue No: Vol. 80, No. 8 (2024)
       
  • Na[GeF5]·2HF: the first quarternary phase in the
           H–Na–Ge–F system

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      Authors: Bockmair; V., Hoch, C., Schusterbauer, I., Kornath, A.J.
      Abstract: The structure of cis- or trans-bridged [GeF5]− anionic chains have been investigated [Mallouk et al. (1984). Inorg. Chem. 23, 3160–3166] showing the first crystal structures of μ-F-bridged pentafluorogermanates. Herein, we report the second crystal structure of trans-pentafluorogermanate anions present in the crystal structure of sodium trans-pentafluorogermanate(IV) bis(hydrogen fluoride), Na[GeF5]·2HF. The crystal structure [orthorhombic Pca21, a = 12.3786 (3), b = 7.2189 (2), c = 11.4969 (3) Å and Z = 8] is built up from infinite chains of trans-linked [GeF6]2− octahedra, extending along the b axis and spanning a network of pentagonal bipyramidal distorted Na-centred polyhedra. These [NaF7] polyhedra are linked in a trans-edge fashion via hydrogen fluoride molecules, in analogy to already known sodium hydrogen fluorides and potassium hydrogen fluorides.
      Keywords: trans-pentafluorogermanate; pentagonal bipyramidal coordination; sodium fluorogermanate; superacid; levelling effect; fluorine chemistry; crystal structure
      Citation: urn:issn:2053-2296
      PubDate: 2024-07-10
      DOI: 10.1107/S2053229624006338
      Issue No: Vol. 80, No. 8 (2024)
       
  • Crystal structure of the cytotoxic macrocyclic trichothecene Isororidin A

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      Authors: Asmaey; M.A., Kalofolias, D.A., Charavgi, M.-D., Abdel-Rahim, I.R., Chrysina, E.D., Abatis, D.
      Abstract: The highly cytotoxic macrocyclic trichothecene Isororidin A (C29H40O9) was isolated from the fungus Myrothesium verrucaria endophytic on the wild medicinal plant `Datura' (Datura stramonium L.) and was characterized by one- (1D) and two-dimensional (2D) NMR spectroscopy. The three-dimensional structure of Isororidin A has been confirmed by X-ray crystallography at 0.81 Å resolution from crystals grown in the orthorhombic space group P212121, with one molecule per asymmetric unit. Isororidin A is the epimer of previously described (by X-ray crystallography) Roridin A at position C-13′ of the macrocyclic ring.
      Keywords: crystal structure; Isororidin A; Roridin A; macrocyclic trichothecenes; Myrothesium verrucaria; roridoid; mycotoxin
      Citation: urn:issn:2053-2296
      PubDate: 2024-07-10
      DOI: 10.1107/S2053229624006144
      Issue No: Vol. 80, No. 8 (2024)
       
  • Using cocrystals as a tool to study non-crystallizing molecules: crystal
           structure, Hirshfeld surface analysis and computational study of the 1:1
           cocrystal of (E)-N-(3,4-difluorophenyl)-1-(pyridin-4-yl)methanimine and
           acetic acid

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      Authors: Sánchez-Pacheco; A.D., Huerta, E.H., Espinosa-Camargo, J.B., Rodríguez-Nájera, E.V., Martínez-Otero, D., Hernández-Ortega, S., Valdés-Martínez, J.
      Abstract: Using a 1:1 cocrystal of (E)-N-(3,4-difluorophenyl)-1-(pyridin-4-yl)methanimine with acetic acid, C12H8F2N2·C2H4O2, we investigate the influence of F atoms introduced to the aromatic ring on promoting π–π interactions. The cocrystal crystallizes in the triclinic space group P1. Through crystallographic analysis and computational studies, we reveal the molecular arrangement within this cocrystal, demonstrating the presence of hydrogen bonding between the acetic acid molecule and the pyridyl group, along with π–π interactions between the aromatic rings. Our findings highlight the importance of F atoms in promoting π–π interactions without necessitating full halogenation of the aromatic ring.
      Keywords: crystal structure; cocrystal; hydrogen bonding; π–π interactions; CrystalExplorer; AIM; NCI; methaninine; acetic acid
      Citation: urn:issn:2053-2296
      PubDate: 2024-07-05
      DOI: 10.1107/S2053229624005187
      Issue No: Vol. 80, No. 8 (2024)
       
  • Supramolecular interactions in cocrystals of benzoic acid derivatives with
           selective COX-2 inhibitor etoricoxib

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      Authors: Ma; Y.H., Yang, K., Qian, Y.L., Hong, W.P., Zhang, K.Y., Tao, Z.W., Meng, H., Ma, W.J.
      Abstract: The structures of three 1:1 cocrystal forms of etoricoxib {ETR; systematic name: 5-chloro-2-(6-methylpyridin-3-yl)-3-[4-(methylsulfonyl)phenyl]pyridine, C18H15ClN2O2S} have been synthesized and characterized by single-crystal X-ray diffraction; these are etoricoxib–benzoic acid (1/1), C18H15ClN2O2S·C7H6O2 (ETR–Bz), etoricoxib–4-fluorobenzoic acid (1/1), C18H15ClN2O2S·C7H5FO2 (ETR–PFB), and etoricoxib–4-nitrobenzoic acid (1/1), C18H15ClN2O2S·C7H5NO4 (ETR–PNB). Powder X-ray diffraction and thermal differential scanning calorimetry–thermogravimetry (DSC–TG) techniques were also used to characterize these multicomponent systems. Due to the influence of the corresponding acids, ETR shows different conformations. Furthermore, the energetic contributions of the supramolecular motifs have been established by energy framework studies of the stabilizing interaction forces and are consistent with the thermal stability of the cocrystals.
      Keywords: crystal structure; etoricoxib; cocrystal; hydrogen bonds; energy framework; benzoic acid; COX-2 inhibitor
      Citation: urn:issn:2053-2296
      PubDate: 2024-07-05
      DOI: 10.1107/S2053229624006193
      Issue No: Vol. 80, No. 8 (2024)
       
  • 3-[(Benzo-1,3-dioxol-5-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione:
           polymorphism and twinning of a precursor to an antimycobacterial
           squaramide

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      Authors: Palme; P.R., Goddard, R., Richter, A., Imming, P., Seidel, R.W.
      Abstract: The title compound, 3-[(benzo-1,3-dioxol-5-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione, C12H9NO5 (3), is a precursor to an antimycobacterial squaramide. Block-shaped crystals of a monoclinic form (3-I, space group P21/c, Z = 8, Z′ = 2) and needle-shaped crystals of a triclinic form (3-II, space group P-1, Z = 4, Z′ = 2) were found to crystallize concomitantly. In both crystal forms, R22(10) dimers assemble through N—H...O=C hydrogen bonds. These dimers are formed from crystallographically unique molecules in 3-I, but exhibit crystallographic Ci symmetry in 3-II. Twinning by pseudomerohedry was encountered in the crystals of 3-II. The conformations of 3 in the solid forms 3-I and 3-II are different from one another but are similar for the unique molecules in each polymorph. Density functional theory (DFT) calculations on the free molecule of 3 indicate that a nearly planar conformation is preferred.
      Keywords: squaramide; antimycobacterial agent; tuberculosis; polymorphism; twinning; hydrogen bonding; crystal structure; concomitant polymorphs
      Citation: urn:issn:2053-2296
      PubDate: 2024-07-05
      DOI: 10.1107/S2053229624006211
      Issue No: Vol. 80, No. 8 (2024)
       
  • Synthesis, spectroscopic and crystallographic characterization of various
           cymantrenyl thioethers [Mn{C5HxBry(SMe)z}(PPh3)(CO)2]

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      Authors: Klein-Hessling; C., Blockhaus, T., Sünkel, K.
      Abstract: Starting from [Mn(C5H4Br)(PPh3)(CO)2] (1a), the cymantrenyl thioethers [Mn(C5H4SMe)(PPh3)(CO)2] (1b) and [Mn{C5H4–nBr(SMe)n}(PPh3)(CO)2] (n = 1 for compound 2, n = 2 for 3 and n = 3 for 4) were obtained, using either n-butyllithium (n-BuLi), lithium diisopropylamide (LDA) or lithium tetramethylpiperidide (LiTMP) as base, followed by electrophilic quenching with MeSSMe. Stepwise consecutive reaction of [Mn(C5Br5)(PPh3)(CO)2] with n-BuLi and MeSSMe led finally to [Mn{C5(SMe)5}(PPh3)(CO)2] (11), only the fifth complex to be reported containing a perthiolated cyclopentadienyl ring. The molecular and crystal structures of 1b, 3, 4 and 11 were determined and were studied for the occurrence of S...S and S...Br interactions. It turned out that although some interactions of this type occurred, they were of minor importance for the arrangement of the molecules in the crystal.
      Keywords: crystal structure; cymantrene; thioether; cyclopentadienyl; Hirshfeld surface
      Citation: urn:issn:2053-2296
      PubDate: 2024-07-05
      DOI: 10.1107/S205322962400603X
      Issue No: Vol. 80, No. 8 (2024)
       
 
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Publisher: IUCr   (Total: 10 journals)   [Sort alphabetically]

Showing 1 - 10 of 10 Journals sorted by number of followers
Acta Crystallographica Section A: Foundations and Advances     Hybrid Journal   (Followers: 8, SJR: 5.99, CiteScore: 13)
Acta Crystallographica Section C: Structural Chemistry     Hybrid Journal   (Followers: 8, SJR: 0.834, CiteScore: 3)
Acta Crystallographica Section F: Structural Biology Communications     Hybrid Journal   (Followers: 8, SJR: 0.592, CiteScore: 1)
J. of Applied Crystallography     Hybrid Journal   (Followers: 7, SJR: 1.635, CiteScore: 3)
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials     Hybrid Journal   (Followers: 6, SJR: 1.654, CiteScore: 5)
Acta Crystallographica Section D : Biological Crystallography     Hybrid Journal   (Followers: 5)
Acta Crystallographica Section E : Crystallographic Communications     Open Access   (Followers: 3, SJR: 0.153, CiteScore: 0)
J. of Synchrotron Radiation     Open Access   (Followers: 3, SJR: 1.65, CiteScore: 3)
IUCrData     Open Access   (Followers: 1)
IUCrJ     Open Access   (SJR: 3.212, CiteScore: 5)
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