Information card for entry 2201006

Structure parameters

• Chemical name: 2,6-dibromo-4-fluorobenzonitrile
• Formula: C7 H2 Br2 F N
• Calculated formula: C7 H2 Br2 F N
• SMILES: Brc1c(c(Br)cc(F)c1)C#N
• Title of publication: 2,6-Dibromo-4-fluorobenzonitrile
• Authors of publication: Britton, Doyle; Noland, Wayland E.; Henke, Tanya K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: o185 - o187
• a: 4.0352 ± 0.001 Å
• b: 17.71 ± 0.004 Å
• c: 11.007 ± 0.003 Å
• α: 90°
• β: 92.31 ± 0.01°
• γ: 90°
• Cell volume: 786 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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 all reflections: 0.053
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes