Information card for entry 2242801

Structure parameters

• Chemical name: Benzylammonium phenylacetate
• Formula: C15 H19 N O3
• Calculated formula: C15 H19 N O3
• SMILES: [O-]C(=O)Cc1ccccc1.O.[NH3+]Cc1ccccc1
• Title of publication: The crystal structures of benzylammonium phenylacetate and its hydrate
• Authors of publication: Hess, David; Mayer, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 2
• Pages of publication: 194 - 201
• a: 6.8235 ± 0.0007 Å
• b: 7.8766 ± 0.0007 Å
• c: 26.364 ± 0.002 Å
• α: 90°
• β: 93.218 ± 0.003°
• γ: 90°
• Cell volume: 1414.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.1655
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes