Information card for entry 2208137

Structure parameters

• Chemical name: Hexaaqua(4-chloro-3-formylbenzenesulfonato)calcium(II) 4-chloro-3-formylbenzenesulfonate monohydrate
• Formula: C14 H22 Ca Cl2 O15 S2
• Calculated formula: C14 H22 Ca Cl2 O15 S2
• SMILES: [Ca]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])OS(=O)(=O)c1ccc(Cl)c(C=O)c1.Clc1c(C=O)cc(S(=O)(=O)[O-])cc1.O
• Title of publication: Hexaaqua(4-chloro-3-formylbenzenesulfonato)calcium(II) 4-chloro-3-formylbenzenesulfonate monohydrate
• Authors of publication: Wallace, Dawn; Reglinski, John; Taylor, Michelle K.; Kennedy, Alan R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: m339 - m341
• a: 6.475 ± 0.0002 Å
• b: 24.7258 ± 0.0007 Å
• c: 7.3573 ± 0.0002 Å
• α: 90°
• β: 93.2126 ± 0.0002°
• γ: 90°
• Cell volume: 1176.05 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No