Information card for entry 7209999

Structure parameters

• Common name: Ammonium hydrogen bis(benzoate)
• Formula: C14 H15 N O4
• Calculated formula: C14 H15 N O4
• SMILES: c1cccc(c1)C(=O)[O-].[NH4+].c1cccc(c1)C(=O)O
• 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: 29.234 ± 0.01 Å
• b: 3.8543 ± 0.0013 Å
• c: 11.408 ± 0.004 Å
• α: 90°
• β: 94.455 ± 0.005°
• γ: 90°
• Cell volume: 1281.5 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No