Information card for entry 2241936

Structure parameters

• Chemical name: 2-Bromo-1,3-dimethyl-5-nitrobenzene
• Formula: C8 H8 Br N O2
• Calculated formula: C8 H8 Br N O2
• SMILES: Brc1c(cc(N(=O)=O)cc1C)C
• Title of publication: Crystal structures of <i>p</i>-substituted derivatives of 2,6-dimethylbromobenzene with {σcriptstyle{1øver2}} {łeq} <i>Z</i>' {łeq} 4
• Authors of publication: Navarrete Guitérrez, Angélica; Aguirre Hernández, Gerardo; Bernès, Sylvain
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 12
• Pages of publication: 1762 - 1767
• a: 4.0502 ± 0.0005 Å
• b: 9.3817 ± 0.0006 Å
• c: 12.1823 ± 0.0005 Å
• α: 93.498 ± 0.004°
• β: 99.284 ± 0.004°
• γ: 101.722 ± 0.005°
• Cell volume: 445.2 ± 0.07 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes