Information card for entry 2242800

Structure parameters

• Chemical name: Benzylammonium phenylacetate
• Formula: C15 H17 N O2
• Calculated formula: C15 H17 N O2
• SMILES: [O-]C(=O)Cc1ccccc1.[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: 25.913 ± 0.002 Å
• b: 5.9021 ± 0.0005 Å
• c: 19.0842 ± 0.0016 Å
• α: 90°
• β: 114.692 ± 0.003°
• γ: 90°
• Cell volume: 2651.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0661
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes