Information card for entry 7022731

Structure parameters

• Formula: C17 H15 Cd N6 S4
• Calculated formula: C17 H16 Cd N6 S4
• SMILES: c1(ccc([NH3+])cc1)Cc1ccc(cc1)[NH3+].C(=N[Cd](N=C=S)(SC#N)SC#N)=S
• Title of publication: New thiocyanatocadmates templated by multi-dentate N-heterocyclic/diamine molecules.
• Authors of publication: Jia, Hong-Li; Jia, Ming-Jun; Li, Guang-Hua; Wang, Yan-Ning; Yu, Jie-Hui; Xu, Ji-Qing
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 18
• Pages of publication: 6429 - 6439
• a: 20.4 ± 0.002 Å
• b: 12.0901 ± 0.0013 Å
• c: 4.2614 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1051 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No