Information card for entry 7022729

Structure parameters

• Formula: C20 H40 Br0 Cd2 Cl0 N12 O14 S6
• Calculated formula: C20 H28 Cd2 N12 O14 S6
• SMILES: C1C[NH2+]CCN1c1nccc[nH+]1.C1S[Cd](N=C=S)([OH2])([OH2])([N]#CS[Cd](N=C=S)([N]#1)(OS(=O)(=O)[O-])([OH2])[OH2])OS(=O)(=O)[O-].O.C1C[NH2+]CCN1c1nccc[nH+]1.O
• 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: 6.7918 ± 0.0003 Å
• b: 11.1504 ± 0.0007 Å
• c: 12.7737 ± 0.0009 Å
• α: 88.191 ± 0.004°
• β: 89.623 ± 0.004°
• γ: 84.908 ± 0.004°
• Cell volume: 963.06 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No