Information card for entry 2241935

Structure parameters

• Common name: 4-Bromo-3,5-dimethylbenzonitrile
• Formula: C9 H8 Br N
• Calculated formula: C9 H8 Br N
• SMILES: c1(c(cc(C#N)cc1C)C)Br
• 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: 4.0382 ± 0.0001 Å
• b: 8.9362 ± 0.0004 Å
• c: 12.1015 ± 0.0004 Å
• α: 90°
• β: 93.763 ± 0.003°
• γ: 90°
• Cell volume: 435.76 ± 0.03 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes