Information card for entry 2202415

Structure parameters

• Formula: C14 H30 Ni O22 S2
• Calculated formula: C14 H30 Ni O22 S2
• SMILES: c1(cc(c(cc1)O)C(=O)O)S(=O)(=O)[O-].[OH2][Ni]([OH2])([OH2])([OH2])([OH2])[OH2].O.O.c1(cc(c(cc1)O)C(=O)O)S(=O)(=O)[O-].O.O
• Title of publication: Hexaaquanickel(II) 3-carboxy-4-hydroxybenzenesulfonate tetrahydrate
• Authors of publication: Jian-Fang Ma; Jin Yang; Jing-Fu Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: m483 - m484
• a: 6.538 ± 0.0009 Å
• b: 7.2199 ± 0.001 Å
• c: 14.534 ± 0.004 Å
• α: 92.931 ± 0.016°
• β: 96.494 ± 0.016°
• γ: 102.727 ± 0.012°
• Cell volume: 662.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes