Information card for entry 2243174

Structure parameters

• Chemical name: Hexaaquacopper(II) 4-carboxybenzenesulfonate
• Formula: C14 H22 Cu O16 S2
• Calculated formula: C14 H22 Cu O16 S2
• 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: 6.438 ± 0.0013 Å
• b: 7.2431 ± 0.0014 Å
• c: 12.088 ± 0.002 Å
• α: 72.6 ± 0.03°
• β: 77.2 ± 0.03°
• γ: 82.13 ± 0.03°
• Cell volume: 523 ± 0.2 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: 0.0672
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes