Information card for entry 2211365

Structure parameters

• Chemical name: Hexaaquanicklel(II) bis[(4-nitrophenylsulfanyl)acetate]
• Formula: C16 H24 N2 Ni O14 S2
• Calculated formula: C16 H24 N2 Ni O14 S2
• SMILES: c1(SCC(=O)[O-])ccc(cc1)N(=O)=O.[Ni]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].c1(ccc(cc1)N(=O)=O)SCC(=O)[O-]
• Title of publication: Hexaaquanickel(II) bis[(4-nitrophenylsulfanyl)acetate]
• Authors of publication: Gao, Jin-Sheng; Li, Bai-Yan; Hou, Guang-Feng; Hou, Yan-Jun; Yan, Peng-Fei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: m3473 - m3474
• a: 7.365 ± 0.006 Å
• b: 7.368 ± 0.007 Å
• c: 11.755 ± 0.01 Å
• α: 98.33 ± 0.03°
• β: 99.61 ± 0.03°
• γ: 109.29 ± 0.03°
• Cell volume: 579.8 ± 0.9 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes