Information card for entry 2015589

Structure parameters

• Common name: bis(p-Carboxyphenylammonium) sulfate
• Formula: C14 H16 N2 O8 S
• Calculated formula: C14 H16 N2 O8 S
• SMILES: c1(C(=O)O)ccc([NH3+])cc1.c1(C(=O)O)ccc([NH3+])cc1.S(=O)(=O)([O-])[O-]
• Title of publication: Hydrogen-bonding motifs in 4-carboxyphenylammonium nitrate and perchlorate monohydrate, and in bis(4-carboxyphenylammonium) sulfate
• Authors of publication: S. Athimoolam; S. Natarajan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o612 - o617
• a: 18.7094 ± 0.0008 Å
• b: 14.0562 ± 0.0004 Å
• c: 6.0551 ± 0.0005 Å
• α: 90°
• β: 97.272 ± 0.005°
• γ: 90°
• Cell volume: 1579.58 ± 0.15 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: 0.0864
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1578
• Weighted residual factors for all reflections included in the refinement: 0.1811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes