Information card for entry 2311534

Structure parameters

• Common name: RCN
• Chemical name: 3,5-Dibromo-4-methylbenzonitrile
• Formula: C8 H5 Br2 N
• Calculated formula: C8 H5 Br2 N
• Title of publication: Crystal structures of 2,6-di-bromo-4-methyl-benzo-nitrile and 2,6-di-bromo-4-methyl-phenyl isocyanide.
• Authors of publication: Noland, Wayland E.; Shudy, Jessica E.; Rieger, Janel L.; Tu, Zoe H.; Tritch, Kenneth J.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 12
• Pages of publication: 1913 - 1916
• a: 14.6731 ± 0.0005 Å
• b: 14.6731 ± 0.0005 Å
• c: 3.9727 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 855.32 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 113
• Hermann-Mauguin space group symbol: P -4 21 m
• Hall space group symbol: P -4 2ab
• Residual factor for all reflections: 0.0201
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.27
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No