Information card for entry 2223588

Structure parameters

• Chemical name: (<i>S</i>)-1-Carboxy-2-(4-nitrophenyl)ethanaminium bromide
• Formula: C9 H11 Br N2 O4
• Calculated formula: C9 H11 Br N2 O4
• SMILES: O=C([C@H](Cc1ccc(cc1)N(=O)=O)[NH3+])O.[Br-]
• Title of publication: (<i>S</i>)-1-Carboxy-2-(4-nitrophenyl)ethanaminium bromide
• Authors of publication: Wang, Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2420
• a: 5.5378 ± 0.0011 Å
• b: 7.4158 ± 0.0015 Å
• c: 14.246 ± 0.003 Å
• α: 90°
• β: 91.15 ± 0.03°
• γ: 90°
• Cell volume: 584.9 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes