Information card for entry 2226968

Structure parameters

• Chemical name: Hexaaquazinc(II) 4,4'-(1,2-dihydroxyethane-1,2-diyl)dibenzoate monohydrate
• Formula: C16 H26 O13 Zn
• Calculated formula: C16 H26 O13 Zn
• SMILES: C(=O)([O-])c1ccc(cc1)[C@@H]([C@@H](c1ccc(C(=O)[O-])cc1)O)O.[OH2][Zn]([OH2])([OH2])([OH2])([OH2])[OH2].O
• Title of publication: Hexaaquazinc(II) 4,4'-(1,2-dihydroxyethane-1,2-diyl)dibenzoate monohydrate
• Authors of publication: Tian, Da-Min; Shi, Chong-Yu; Hao, Cheng-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: m968
• a: 6.0356 ± 0.0009 Å
• b: 20.508 ± 0.002 Å
• c: 8.626 ± 0.001 Å
• α: 90°
• β: 104.141 ± 0.001°
• γ: 90°
• Cell volume: 1035.4 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0767
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.255
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes