Information card for entry 2244155

Structure parameters

• Common name: Hexaaquanickel(II) bis(3-carboxy-4-hydroxybenzenesulfonate) dihydrate
• Formula: C14 H26 Ni O20 S2
• Calculated formula: C14 H26 Ni O20 S2
• SMILES: c1(cc(c(cc1)O)C(=O)O)S(=O)(=O)[O-].[Ni]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.c1(cc(c(cc1)O)C(=O)O)S(=O)(=O)[O-].O
• Title of publication: Crystal structures of two new divalent transition-metal salts of carboxybenzenesulfonate anions
• Authors of publication: Bettinger, Reuben T.; Squattrito, Philip J.; Aulakh, Darpandeep; Gianopoulos, Christopher G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 9
• Pages of publication: 961 - 965
• a: 6.5986 ± 0.0007 Å
• b: 7.4183 ± 0.0008 Å
• c: 13.2847 ± 0.0014 Å
• α: 74.1712 ± 0.0014°
• β: 88.6035 ± 0.0014°
• γ: 77.92 ± 0.0013°
• Cell volume: 611.41 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0259
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes