Information card for entry 2202414

Structure parameters

• Formula: C14 H26 Mn O20 S2
• Calculated formula: C14 H26 Mn O20 S2
• SMILES: c1(cc(c(cc1)O)C(=O)O)S(=O)(=O)[O-].[Mn]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.c1(cc(c(cc1)O)C(=O)O)S(=O)(=O)[O-].O
• Title of publication: Hexaaquamanganese(II) 3-carboxy-4-hydroxybenzenesulfonate dihydrate
• 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: m478 - m480
• a: 7.0608 ± 0.0019 Å
• b: 7.1535 ± 0.0019 Å
• c: 13.836 ± 0.003 Å
• α: 90.49 ± 0.02°
• β: 90.49 ± 0.02°
• γ: 119.118 ± 0.017°
• Cell volume: 610.4 ± 0.3 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: 0.0394
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes