Information card for entry 2015602

Structure parameters

• Chemical name: catena-Poly[[diisothiocyanatocadmium(II)]-bis[μ-1,3-bis(1,2,4-triazol- 1-ylmethyl)benzene-κ^2^N^4^:N^4'^]]
• Formula: C26 H24 Cd N14 S2
• Calculated formula: C26 H24 Cd N14 S2
• SMILES: [Cd]1(N=C=S)(N=C=S)([n]2cnn(c2)Cc2cc(ccc2)Cn2ncnc2)([n]2cnn(c2)Cc2cc(ccc2)Cn2ncnc2)[n]2cnn(c2)Cc2cccc(c2)Cn2nc[n](c2)[Cd]([n]2cnn(Cc3cc(ccc3)Cn3nc[n]1c3)c2)(N=C=S)N=C=S
• Title of publication: <i>catena</i>-Poly[[diisothiocyanatocadmium(II)]-bis[μ-1,3-bis(1,2,4-triazol-1-ylmethyl)benzene-κ^2^<i>N</i>^4^:<i>N</i>^4'^]]: a double-chain coordination polymer
• Authors of publication: Ge, Hai-Yan; Zhang, Yu-Mei; Li, Bao-Long; Zhang, Yong
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: m501 - m503
• a: 10.914 ± 0.0016 Å
• b: 8.7717 ± 0.0013 Å
• c: 15.692 ± 0.002 Å
• α: 90°
• β: 101.488 ± 0.003°
• γ: 90°
• Cell volume: 1472.2 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes