Information card for entry 2015653

Structure parameters

• Chemical name: bis[bis(3,5-dimethylpyrazol-1-yl)methane]bis(isothiocyanato)cadmium(II)
• Formula: C24 H32 Cd N10 S2
• Calculated formula: C24 H32 Cd N10 S2
• SMILES: Cc1cc(C)n2[n]1[Cd]1([n]3c(C)cc(C)n3Cn3c(C)cc([n]13)C)([n]1n(C2)c(C)cc1C)(N=C=S)N=C=S
• Title of publication: Bis[bis(3,5-dimethylpyrazol-1-yl)methane]bis(isothiocyanato)cadmium(II) and <i>catena</i>-poly[[di-μ-dicyanamidato-bis{[bis(3,5-dimethylpyrazol-1yl)methane]cadmium(II)}]-di-μ-dicyanamidato]
• Authors of publication: Li, Qiao-Yun; Li, Hong-Xi; Tang, Xiao-Yan; Zhang Yong; Lang, Jian-Ping
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: m527 - m530
• a: 10.117 ± 0.002 Å
• b: 15.951 ± 0.003 Å
• c: 9.858 ± 0.002 Å
• α: 90°
• β: 114.33 ± 0.03°
• γ: 90°
• Cell volume: 1449.6 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0335
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes