Information card for entry 2243173

Structure parameters

• Chemical name: Tetraaquabis(4-carboxybenzenesulfonato)copper(II) dihydrate
• Formula: C14 H22 Cu O16 S2
• Calculated formula: C14 H22 Cu O16 S2
• SMILES: S(=O)(=O)(c1ccc(C(=O)O)cc1)O[Cu](OS(=O)(=O)c1ccc(C(=O)O)cc1)([OH2])([OH2])([OH2])[OH2].O.O
• Title of publication: Crystal structures of two coordination isomers of copper(II) 4-sulfobenzoic acid hexahydrate and two mixed silver/potassium 4-sulfobenzoic acid salts
• Authors of publication: Squattrito, Philip J.; Lambright-Mutthamsetty, Kelly J.; Giolando, Patrick A.; Kirschbaum, Kristin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 11
• Pages of publication: 1801 - 1807
• a: 6.1907 ± 0.0001 Å
• b: 7.201 ± 0.0002 Å
• c: 12.4919 ± 0.0003 Å
• α: 90.31 ± 0.001°
• β: 94.587 ± 0.001°
• γ: 111.087 ± 0.001°
• Cell volume: 517.57 ± 0.02 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0212
• Residual factor for significantly intense reflections: 0.0196
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes