Information card for entry 7209998

Structure parameters

• Common name: Ammonium benzoate
• Formula: C7 H9 N O2
• Calculated formula: C7 H9 N O2
• SMILES: O=C([O-])c1ccccc1.[NH4+]
• Title of publication: Improved solid-state stability of salts by cocrystallization between conjugate acid‒base pairs
• Authors of publication: Perumalla, Sathyanarayana Reddy; Sun, Changquan Calvin
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 29
• Pages of publication: 5756
• a: 6.875 ± 0.0011 Å
• b: 6.9872 ± 0.0011 Å
• c: 30.188 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1450.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No