Information card for entry 2228133

Structure parameters

• Chemical name: Hexaaquanickel(II) 4,4'-(1,2-dihydroxyethane-1,2-diyl)dibenzoate monohydrate
• Formula: C16 H26 Ni O13
• Calculated formula: C16 H26 Ni O13
• SMILES: C(=O)(c1ccc(cc1)[C@@H]([C@@H](c1ccc(C(=O)[O-])cc1)O)O)[O-].[Ni]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O
• Title of publication: Hexaaquanickel(II) 4,4'-(1,2-dihydroxyethane-1,2-diyl)dibenzoate monohydrate
• Authors of publication: Li, Shi-Jie; Hu, Shi-Wei; Song, Wen-Dong; Qin, Pei-Wen; Ma, Xiao-Tian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: m1383
• a: 6.0189 ± 0.0012 Å
• b: 20.436 ± 0.004 Å
• c: 8.6096 ± 0.0017 Å
• α: 90°
• β: 103.95 ± 0.03°
• γ: 90°
• Cell volume: 1027.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1825
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes