Information card for entry 2011249

Structure parameters

• Common name: bis(2-carboxybenzeneammonium) sulfate monohydrate
• Chemical name: bis(anthranilium) sulfate monohydrate
• Formula: C14 H18 N2 O9 S
• Calculated formula: C14 H18 N2 O9 S
• SMILES: S(=O)(=O)([O-])[O-].O.c1(c(cccc1)[NH3+])C(=O)O.c1(c(cccc1)[NH3+])C(=O)O
• Title of publication: Bis(2-carboxyanilinium) sulfate monohydrate
• Authors of publication: Slouf, Miroslav
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 8
• Pages of publication: e353 - e353
• a: 11.0632 ± 0.0005 Å
• b: 15.8711 ± 0.0009 Å
• c: 9.9597 ± 0.0004 Å
• α: 90°
• β: 97.559 ± 0.003°
• γ: 90°
• Cell volume: 1733.58 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.08
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes