Information card for entry 2014999

Structure parameters

• Chemical name: poly[copper(II)-di-μ~2~-thiocyanato-μ~2~-1,4-bis(1,2,4-triazol-1- ylmethyl)benzene]
• Formula: C14 H12 Cu N8 S2
• Calculated formula: C14 H12 Cu N8 S2
• SMILES: [Cu]([n]1cnn(c1)Cc1ccc(cc1)Cn1nc[n](c1)[Cu](N=C=S)N=C=S)(N=C=S)([n]1cnn(c1)Cc1ccc(Cn2ncnc2)cc1)N=C=S
• Title of publication: A novel three-dimensional copper(II) coordination polymer with 1,4-bis(1,2,4-triazol-1-ylmethyl)benzene and thiocyanate
• Authors of publication: Yan-Fen Peng; Xun-Gao Liu; Bao-Zong Li; Bao-Long Li; Yong Zhang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: m333 - m336
• a: 23.005 ± 0.003 Å
• b: 9.2208 ± 0.0012 Å
• c: 7.9222 ± 0.0011 Å
• α: 90°
• β: 103.2 ± 0.003°
• γ: 90°
• Cell volume: 1636.1 ± 0.4 ų
• Cell temperature: 193.15 K
• Ambient diffraction temperature: 193.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes