Information card for entry 2226521

Structure parameters

• Chemical name: Hexaaquamanganese(II) 4,4'-(1,2-dihydroxyethane-1,2-diyl)dibenzoate monohydrate
• Formula: C16 H26 Mn O13
• Calculated formula: C16 H26 Mn O13
• SMILES: C(=O)([O-])c1ccc(cc1)[C@@H]([C@@H](c1ccc(C(=O)[O-])cc1)O)O.[OH2][Mn]([OH2])([OH2])([OH2])([OH2])[OH2].O
• Title of publication: Hexaaquamanganese(II) 4,4'-(1,2-dihydroxyethane-1,2-diyl)dibenzoate monohydrate
• Authors of publication: Hao, Cheng-Jun; Cao, Yun-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: m809
• a: 6.0803 ± 0.0006 Å
• b: 20.643 ± 0.002 Å
• c: 8.661 ± 0.0009 Å
• α: 90°
• β: 104.42 ± 0.001°
• γ: 90°
• Cell volume: 1052.84 ± 0.18 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: 0.0648
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.225
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes