Information card for entry 2237679

Structure parameters

• Common name: Carboxy(phenyl)methanaminium bromide
• Chemical name: <i>D</i>-Phenylglycinium bromide
• Formula: C8 H10 Br N O2
• Calculated formula: C8 H10 Br N O2
• SMILES: c1ccccc1[C@H](C(=O)O)[NH3+].[Br-]
• Title of publication: <small>D</small>-Phenylglycinium bromide
• Authors of publication: Parthasarathy, Mohanadoss; Arun Kumar, Kannan; Gopalakrishnan, Rengasamy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o470
• a: 5.524 ± 0.0005 Å
• b: 7.4735 ± 0.0005 Å
• c: 23.1229 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 954.6 ± 0.13 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes