Information card for entry 2241463

Structure parameters

• Chemical name: 2,4,6-Tribromobenzonitrile - polytype II
• Formula: C7 H2 Br3 N
• Calculated formula: C7 H2 Br3 N
• SMILES: Brc(cc1Br)c(C#N)c(Br)c1
• Title of publication: Two new polytypes of 2,4,6-tribromobenzonitrile
• Authors of publication: Britton, Doyle; Noland, Wayland E.; Tritch, Kenneth J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 2
• Pages of publication: 178 - 183
• a: 13.6183 ± 0.0013 Å
• b: 10.2147 ± 0.001 Å
• c: 12.4754 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1735.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes