Information card for entry 2238698

Structure parameters

• Chemical name: Uronium 3-carboxy-4-hydroxybenzenesulfonate
• Formula: C8 H10 N2 O7 S
• Calculated formula: C8 H10 N2 O7 S
• SMILES: c1(c(ccc(c1)S(=O)(=O)[O-])O)C(=O)O.C(=[NH2+])(N)O
• Title of publication: Uronium 3-carboxy-4-hydroxybenzenesulfonate
• Authors of publication: Silambarasan, A.; Kumar, M. Krishna; Chakkaravarthi, G.; Kumar, R. Mohan; Umarani, P. R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1725
• a: 7.2248 ± 0.0004 Å
• b: 8.7718 ± 0.0005 Å
• c: 10.1549 ± 0.0005 Å
• α: 85.504 ± 0.003°
• β: 71.087 ± 0.002°
• γ: 68.659 ± 0.002°
• Cell volume: 566.5 ± 0.05 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0447
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No