Information card for entry 7200550

Structure parameters

• Formula: C8 H13 Cl N4 S2 Zn
• Calculated formula: C8 H13 Cl N4 S2 Zn
• SMILES: [Zn](Cl)([N]12CC[NH+](CC1)CC2)(N=C=S)N=C=S
• Title of publication: Organically templated chained chlorocadmates and cadmium-chloro thiocyanates
• Authors of publication: Yu, Jie-Hui; Wang, Xu-Mei; Ye, Ling; Hou, Qin; Yang, Qing-Feng; Xu, Ji-Qing
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1037
• a: 10.839 ± 0.002 Å
• b: 12.536 ± 0.003 Å
• c: 18.91 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2569.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No