Information card for entry 8104546

Structure parameters

• Common name: <i>meta</i>-bromonitrobenzene
• Chemical name: 3-bromonitrobenzene
• Formula: C6 H4 Br N O2
• Calculated formula: C6 H4 Br N O2
• Title of publication: Redetermination of the crystal structure of 3-bromonitrobenzene at 200 K, C6H4BrNO2 – temperature effects on cell constants
• Authors of publication: Manana, Pholani; Hosten, Eric C.; Betz, Richard
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 6
• Pages of publication: 1131 - 1133
• a: 21.3992 ± 0.0017 Å
• b: 5.9311 ± 0.0004 Å
• c: 5.2923 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 671.7 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No