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CRYSTALLOGRAPHY (23 journals)

Showing 1 - 22 of 22 Journals sorted alphabetically
Acta Crystallographica Section A: Foundations and Advances     Hybrid Journal   (Followers: 10)
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials     Hybrid Journal   (Followers: 7)
Acta Crystallographica Section C: Structural Chemistry     Hybrid Journal   (Followers: 6)
Acta Crystallographica Section D : Biological Crystallography     Hybrid Journal   (Followers: 8)
Acta Crystallographica Section E : Crystallographic Communications     Open Access   (Followers: 5)
Acta Crystallographica Section F: Structural Biology Communications     Hybrid Journal   (Followers: 12)
Crystal Growth & Design     Hybrid Journal   (Followers: 19)
Crystal Research and Technology     Hybrid Journal   (Followers: 7)
Crystallography Reports     Hybrid Journal   (Followers: 3)
Crystallography Reviews     Hybrid Journal   (Followers: 5)
Crystals     Open Access   (Followers: 5)
IUCrJ     Open Access  
Journal of Applied Crystallography     Hybrid Journal   (Followers: 7)
Journal of Chemical Crystallography     Hybrid Journal   (Followers: 3)
Journal of Crystal Growth     Hybrid Journal   (Followers: 9)
Journal of Crystallization Process and Technology     Open Access   (Followers: 8)
Liquid Crystals     Hybrid Journal   (Followers: 3)
Liquid Crystals Today     Hybrid Journal   (Followers: 3)
Materials and Devices     Open Access   (Followers: 1)
Molecular Crystals and Liquid Crystals     Hybrid Journal   (Followers: 3)
Polymer crystallization     Hybrid Journal   (Followers: 1)
Progress in Crystal Growth and Characterization of Materials     Full-text available via subscription   (Followers: 8)
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Acta Crystallographica Section C: Structural Chemistry
Journal Prestige (SJR): 0.834
Citation Impact (citeScore): 3
Number of Followers: 6  
 
  Hybrid Journal Hybrid journal (It can contain Open Access articles)
ISSN (Print) 2053-2296 - ISSN (Online) 1600-5759
Published by IUCr Homepage  [10 journals]
  • Structure determination of riboflavin by synchrotron high-resolution
           powder X-ray diffraction

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      Authors: Guerain; M., Affouard, F., Henaff, C., Dejoie, C., Danède, F., Siepman, J., Siepman, F., Willart, J.-F.
      Abstract: The crystal structure of the stable form of vitamin B2 or riboflavin (C17H20N4O6) was solved using high-resolution powder X-ray diffraction (PXRD). The high-resolution PXRD pattern of riboflavin was recorded at room temperature at the European Synchrotron Radiation Facility (Grenoble, France). The starting structural model was generated using a Monte Carlo simulated annealing method. The final structure was obtained through Rietveld refinement. The positions of the H atoms belonging to hydroxy groups were estimated from computational energy minimizations. The symmetry is orthorhombic with the space group P212121 and the following lattice parameters: a = 20.01308, b = 15.07337 and c = 5.31565 Å.
      Keywords: powder diffraction; crystal structure; riboflavin; Monte Carlo simulated annealing; computational energy minimization; API; synchrotron
      Citation: urn:issn:2053-2296
      PubDate: 2021-11-22
      DOI: 10.1107/S2053229621012171
      Issue No: Vol. 77, No. 12 (2021)
       
  • Effect of conjugated system extension on structural features and
           electron-density distribution in charge–transfer difluoroborates

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      Authors: Ośmiałowski; B., Dziuk, B., Ejsmont, K., Chęcińska, L., Dobrzańska, L.
      Abstract: A comparative structural study of two related donor–acceptor pyridine-based BF2 complexes, namely, 3-(dimethylamino)-1,1-difluoro-1H-pyrido[1,2-c][1,3,5,2]oxadiazaborinin-9-ium-1-uide, C8H10BF2N3O (1), and 3-{(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dien-1-yl}-1,1-difluoro-1H-pyrido[1,2-c][1,3,5,2]oxadiazaborinin-9-ium-1-uide, C18H18BF2N3O (2), containing a dimethylamino group and either the shortest (in 1) or the longest (in 2) charge-transfer path known until now in this family of compounds, is presented. Single-crystal X-ray diffraction analysis supported by computational investigations shed more light on these systems, indicating, among other aspects, the predominance of C—H...F contacts in 1, the formation of antiparallel dimers held together by π–π interactions in both compounds, and the involvement of fused BF2-bearing rings in the charge-transfer process.
      Keywords: charge transfer; fluoroborate; computational chemistry; borininium; crystal structure
      Citation: urn:issn:2053-2296
      PubDate: 2021-11-22
      DOI: 10.1107/S2053229621012249
      Issue No: Vol. 77, No. 12 (2021)
       
  • Salt formation, hydrogen-bonding patterns and supramolecular architectures
           of acridine with salicylic and hippuric acid molecules

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      Authors: Suganya; S., Saravanan, K., Jaganathan, R., Kumaradhas, P.
      Abstract: The intermolecular interactions and salt formation of acridine with 4-aminosalicylic acid, 5-chlorosalicylic acid and hippuric acid were investigated. The salts obtained were acridin-1-ium 4-aminosalicylate (4-amino-2-hydroxybenzoate), C13H10N+·C7H6NO3− (I), acridin-1-ium 5-chlorosalicylate (5-chloro-2-hydroxybenzoate), C13H10N+·C7H4ClO3− (II), and acridin-1-ium hippurate (2-benzamidoacetate) monohydrate, C13H10N+·C9H8NO3−·H2O (III). Acridine is involved in strong intermolecular interactions with the hydroxy group of the three acids, enabling it to form supramolecular assemblies. Hirshfeld surfaces, fingerprint plots and enrichment ratios were generated and investigated, and the intermolecular interactions were analyzed, revealing their quantitative contributions in the crystal packing of salts I, II and III. A quantum theory of atoms in molecules (QTAIM) analysis shows the charge–density distribution of the intermolecular interactions. The isosurfaces of the noncovalent interactions were studied, which allows visualization of where the hydrogen-bonding and dispersion interactions contribute within the crystal.
      Keywords: intermolecular interaction; supramolecular assembly; Hirshfeld surface; charge density; salicylic acid; hippuric acid; crystal structure
      Citation: urn:issn:2053-2296
      PubDate: 2021-11-19
      DOI: 10.1107/S2053229621011189
      Issue No: Vol. 77, No. 12 (2021)
       
  • Ψ-Polyhedral symbols for bismuth(III) with an active electron lone
           pair

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      Authors: Ng; S.W.
      Abstract:  
      Keywords: bismuth(III) coordination compound; electron lone pair; polyhedral symbol
      Citation: urn:issn:2053-2296
      PubDate: 2021-11-16
      DOI: 10.1107/S2053229621011888
      Issue No: Vol. 77, No. 12 (2021)
       
  • Co(NCS)2(abpt)2 and Ni(NCS)2(abpt)2 [abpt is
           4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole]: structural characterization
           of polymorphs A and B

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      Authors: Mason; H.E., Howard, J.A.K., Sparkes, H.A.
      Abstract: The synthesis and structures of bis[4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole-κ2N2,N3]bis(thiocyanato-κN)cobalt(II), [Co(NCS)2(C12H10N6)2] or Co(NCS)2(abpt)2, and bis[4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole-κ2N2,N3]bis(thiocyanato-κN)nickel(II), [Ni(NCS)2(C12H10N6)2] or Ni(NCS)2(abpt)2, are reported. In both cases, two polymorphs, A and B, were identified and structurally characterized. For both polymorphs, the structures obtained with the different metals, i.e. CoII or NiII, were found to be isostructural. All of the structures contained an intramolecular N—H...N hydrogen bond, C—H...N interactions and π–π stacking interactions. No structural evidence was observed for a thermal spin crossover for either of the Co(NCS)2(abpt)2 polymorphs between 300 (2) and 120 (2) K.
      Keywords: polymorphism; abpt; crystal structure; 4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole
      Citation: urn:issn:2053-2296
      PubDate: 2021-11-16
      DOI: 10.1107/S2053229621010251
      Issue No: Vol. 77, No. 12 (2021)
       
  • A three-dimensional manganese(II) coordination polymer with two functional
           properties: magnetism and photochemical detection

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      Authors: Zhao; D., An, Y., Guo, T., Yan, J., Song, D.
      Abstract: Hydrothermal reaction of Mn2+ with the ditopic ligand 2,5-bis(1H-1,2,4-triazol-1-yl)benzoic acid (Hdtba) resulted in the complex poly[aqua[μ3-2,5-bis(1H-1,2,4-triazol-1-yl)benzoato-κ3N4:N4′:O]chloridomanganese(II)] monohydrate], {[Mn(C11H7N6O2)Cl(H2O)]·H2O}n, (I). Coordination polymer I has been characterized by X-ray diffraction, IR spectroscopy, elemental analysis, thermogravimetry and susceptibility measurements. The topology of I corresponds to a three-dimensional (3,6)-conn net linked by {Mn2Cl2(COO)2} building blocks and dtba− anions. Significant antiferromagnetic exchange is observed within the dinuclear {Mn2Cl2(COO)2} subunits. A fit of the susceptibility data resulted in the magnetic parameters g = 1.93 and J = −1.52. Studies of the photoluminescence properties revealed that I represents a promising luminescence sensor for sensitively detecting dichromate ions in aqueous solution. The associated photochemical detection mechanism was studied in detail.
      Keywords: three-dimensional coordination polymer; manganese(II) complex; antiferromagnetism; photoluminescence; luminescence sensing; crystal structure; benzoic acid; dichromate ion detection; magnetism; photochemical detection
      Citation: urn:issn:2053-2296
      PubDate: 2021-11-16
      DOI: 10.1107/S2053229621011797
      Issue No: Vol. 77, No. 12 (2021)
       
  • A new three-dimensional twofold interpenetrated cadmium(II)
           metal–organic framework: synthesis, structure and photoluminescence
           properties. Corrigendum

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      Authors: Zhang; H.-T., Wang, X.-L.
      Abstract: In the article by Zhang & Wang [Acta Cryst. (2021), C77, 691–697], the topology of the title compound is corrected.
      Keywords: three-dimensional metal–organic framework; twofold interpenetrated coordination polymer; MOF; fluorescence; emission decay; photoluminescence quantum yield
      Citation: urn:issn:2053-2296
      PubDate: 2021-11-16
      DOI: 10.1107/S2053229621011992
      Issue No: Vol. 77, No. 12 (2021)
       
  • Diversity of N-triphenylacetyl-l-tyrosine solvates with halogenated
           solvents

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      Authors: Czapik; A., Kwit, M.
      Abstract: The structure of N-triphenylacetyl-l-tyrosine (C29H25NO4, l-TrCOTyr) is characterized by the presence of both donors and acceptors of classical hydrogen bonds. At the same time, the molecule contains a sterically demanding and hydrophobic trityl group capable of participating in π-electron interactions. Due to its large volume, the trityl group may favour the formation of structural voids in the crystals, which can be filled with guest molecules. In this article, we present the crystal structures of a series of N-triphenylacetyl-l-tyrosine solvates with chloroform, namely, l-TrCOTyr·CHCl3 (I) and l-TrCOTyr·1.5CHCl3 (III), and dichloromethane, namely, l-TrCOTyr·CH2Cl2 (II) and l-TrCOTyr·0.1CH2Cl2 (IV). To complement the topic, we also decided to use the racemic amide N-triphenylacetyl-dl-tyrosine (rac-TrCOTyr) and recrystallized it from a mixture of chloroform and dichloromethane. As a result, rac-TrCOTyr·1.5CHCl3 (V) was obtained. In the crystal structures, the amide molecules interact with each other via O—H...O hydrogen bonds. Noticeably, the amide N—H group does not participate in the formation of intermolecular hydrogen bonds. Channels are formed between the TrCOTyr molecules and these are filled with solvent molecules. Additionally, in the crystals of III and V, there are structural voids that are occupied by chloroform molecules. Structure analysis has shown that solvates I and II are isostructural. Upon loss of solvent, the solvates transform into the solvent-free form of TrCOTyr, as confirmed by thermogravimetric analysis, differential scanning calorimetry and powder X-ray diffraction.
      Keywords: tyrosine; trityl; crystal engineering; solvent channel; inclusion compound; crystal structure
      Citation: urn:issn:2053-2296
      PubDate: 2021-11-05
      DOI: 10.1107/S2053229621011098
      Issue No: Vol. 77, No. 12 (2021)
       
  • Crystal structure and self-assembly on graphite of a
           pyrazolo[1,5-c]pyrimidine derivative

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      Authors: Trivedi; L., Gupta, K., Mishra, V., Gopakumar, T.G., Gupta, A., Vasudev, P.G.
      Abstract: The crystal structure of the heterocyclic compound 2-(4-methoxyphenyl)-7-phenylpyrazolo[1,5-c]pyrimidine, C19H15N3O, has been determined and its self-assembly on the surface of graphite has been examined using atomic force microscopy (AFM). The title compound crystallized in the monoclinic space group P21/c, with two independent molecules in the asymmetric unit. The packing of the L-shaped molecules in the crystal is governed by arene interactions, in the absence of any conventional hydrogen-bonding interactions. The packing arrangement reveals four types of dimeric motifs stabilized by π–π and C—H...π interactions. At low coverage, molecules assemble into long needle-like islands on the graphite surface. High-resolution AFM images reveal that the molecules interact through weak noncovalent interactions between the aromatic H atoms and the methoxy O atoms.
      Keywords: atomic force microscopy; AFM; pyrazolo[1,5-c]pyrimidine; crystal structure; surface aggregation; aromatic interactions
      Citation: urn:issn:2053-2296
      PubDate: 2021-11-05
      DOI: 10.1107/S2053229621011232
      Issue No: Vol. 77, No. 12 (2021)
       
  • A homochiral coordination polymer of cobalt(II) and l-serine

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      Authors: Dzesse T; C.N., Majoumo-Mbe, F., Nfor, E.N., Bourne, S.A.
      Abstract: A one-dimensional chiral cobalt(II) coordination polymer, namely, catena-poly[[[(S)-2-amino-3-hydroxypropanoato-κ2N,O1]cobalt(II)]-μ-(S)-2-amino-3-hydroxypropanoato-κ4O1,O3:N,O1′], [Co(C3H6NO3)2]n or Δ-[Co(l-Ser-κ2N,O)2]n (l-Ser = l-serine) (1), has been synthesized and characterized using elemental and thermal analyses, IR spectroscopy and single-crystal and powder X-ray diffraction techniques. The asymmetric unit of 1 consists of two serine anions which are coordinated to a Co2+ ion to give three chelate rings. These extend the structure into a helical chain with pendant chelate rings which participate in interchain hydrogen bonding. The ability of 1 to undergo transmetallation was evaluated. Among a range of divalent metal ions, only copper(II) partially replaced cobalt(II).
      Keywords: coordination polymer; amino acid; serine; cobalt; crystal structure; transmetallation
      Citation: urn:issn:2053-2296
      PubDate: 2021-11-05
      DOI: 10.1107/S2053229621011347
      Issue No: Vol. 77, No. 12 (2021)
       
  • A new two-dimensional folding sheet-like coordination polymer assembled
           from cadmium(II) and (S)-2-(benzylamino)succinic acid: synthesis,
           structure and properties

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      Authors: Liu; Y., Zhang, H.-T.
      Abstract: A new two-dimensional (2D) coordination polymer, namely, poly[[diaqua[μ3-(S)-2-(benzylamino)succinato-κ4N,O1:O1′:O4]cadmium(II)] monohydrate], {[Cd(C11H11NO4)(H2O)2]·H2O}n, has been synthesized by the solvothermal reaction of Cd(CH3COO)2·2H2O with the synthesized ligand (S)-2-(benzylamino)succinic acid (H2L). The title compound has been structurally characterized by elemental analysis, IR spectroscopy and single-crystal X-ray diffraction analysis. In the crystal structure, each CdII cation binds to three carboxylate groups from three symmetry-related L2− dianions. The tetradentate L2− ligand links three symmetry-related CdII cations into a 2D folding sheet, which can be simplified as a uninodal (3,3)-connected hcb net with the point symbol (63). In the lattice, all the folding sheets are arranged in an interdigitated fashion and aggregate into zipper-like arrays through interlayer π–π interactions. The large and nonpolar side chain may play an important role in the formation and aggregation of the 2D sheet. The thermal stability and photoluminescence properties of the title compound were investigated, and it exhibits a blue emission with a quantum yield of 8%.
      Keywords: chiral coordination polymer; photoluminescence; thermal stability; succinic acid; aspartic acid; two-dimensional folding sheet; crystal structure
      Citation: urn:issn:2053-2296
      PubDate: 2021-11-05
      DOI: 10.1107/S2053229621011578
      Issue No: Vol. 77, No. 12 (2021)
       
 
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