Information card for entry 2217220

Structure parameters

• Common name: diammonium biphenyl-4,4'-disulfonate
• Chemical name: Diammonium biphenyl-4,4'-disulfonate
• Formula: C12 H16 N2 O6 S2
• Calculated formula: C12 H16 N2 O6 S2
• SMILES: c1(ccc(cc1)c1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-].[NH4+].[NH4+]
• Title of publication: Diammonium biphenyl-4,4'-disulfonate
• Authors of publication: Graham Smith; Urs D. Wermuth; Peter C. Healy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o47 - o47
• a: 14.778 ± 0.002 Å
• b: 7.4138 ± 0.0012 Å
• c: 7.6647 ± 0.0013 Å
• α: 90°
• β: 96.667 ± 0.013°
• γ: 90°
• Cell volume: 834.1 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1232
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes