Information card for entry 2202623

Structure parameters

• Common name: m-carboxyphenylammonium bisulfate
• Formula: C7 H9 N O6 S
• Calculated formula: C7 H9 N O6 S
• SMILES: S(=O)(=O)([O-])O.c1(cccc([NH3+])c1)C(=O)O
• Title of publication: Hydrogen bonding in <i>m</i>-carboxyphenylammonium bisulfate
• Authors of publication: Cherouana, Aouatef; Bendjeddou, Lamia; Benali-Cherif, Nourredine
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1790 - o1792
• a: 11.416 ± 0.0003 Å
• b: 10.509 ± 0.0003 Å
• c: 7.681 ± 0.0002 Å
• α: 90°
• β: 92.562 ± 0.002°
• γ: 90°
• Cell volume: 920.57 ± 0.04 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0431
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes