Information card for entry 2205849

Structure parameters

• Chemical name: 2,6-Dibromo-4-chlorobenzonitrile
• Formula: C7 H2 Br2 Cl N
• Calculated formula: C7 H2 Br2 Cl N
• SMILES: N#Cc1c(Br)cc(cc1Br)Cl
• Title of publication: 2,6-Dibromo-4-chlorobenzonitrile
• Authors of publication: Britton, Doyle
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1726 - o1727
• a: 8.666 ± 0.002 Å
• b: 10.125 ± 0.003 Å
• c: 4.7776 ± 0.0012 Å
• α: 90°
• β: 93.98 ± 0.01°
• γ: 90°
• Cell volume: 418.19 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.023
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes