Information card for entry 2224262

Structure parameters

• Common name: 2-bromo-4-methylbenzonitrile
• Chemical name: 2-bromo-4-methylbenzonitrile
• Formula: C8 H6 Br N
• Calculated formula: C8 H6 Br N
• SMILES: Brc1cc(ccc1C#N)C
• Title of publication: 2-Bromo-4-methylbenzonitrile
• Authors of publication: Shahid, Muhammad; Munawar, Munawar Ali; Nadeem, Sohail; Nasir, Waqar; Salim, Muhammad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3166
• a: 7.5168 ± 0.0011 Å
• b: 7.8383 ± 0.0011 Å
• c: 7.9428 ± 0.0011 Å
• α: 69.243 ± 0.007°
• β: 64.375 ± 0.008°
• γ: 87.567 ± 0.008°
• Cell volume: 391.14 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes