Information card for entry 2005909

Structure parameters

• Chemical name: 4-bromo-2,6-dichlorobenzonitrile
• Formula: C7 H2 Br Cl2 N
• Calculated formula: C7 H2 Br Cl2 N
• SMILES: N#Cc1c(Cl)cc(cc1Cl)Br
• Title of publication: 4-Bromo-2,6-dichlorobenzonitrile
• Authors of publication: Britton, D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 225 - 227
• a: 3.9237 ± 0.0001 Å
• b: 11.9223 ± 0.0002 Å
• c: 17.7519 ± 0.0003 Å
• α: 90°
• β: 97.034 ± 0.002°
• γ: 90°
• Cell volume: 824.18 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.056
• Goodness-of-fit parameter for significantly intense reflections: 1.74
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No