Information card for entry 2241465

Structure parameters

• Chemical name: 1,3,5-Tribromo-2-isocyanobenzene - polytype II
• Formula: C7 H2 Br3 N
• Calculated formula: C7 H2 Br3 N
• SMILES: c1(c(cc(Br)cc1Br)Br)[N]#C
• 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: 13.5916 ± 0.0018 Å
• b: 10.1464 ± 0.0013 Å
• c: 12.6158 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1739.8 ± 0.4 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: 0.0423
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.0554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes