Information card for entry 2100369

Structure parameters

• Common name: Bromoxynil
• Chemical name: 3,5-dibromo-4-hydroxybenzonitrile - polymorph A
• Formula: C7 H3 Br2 N O
• Calculated formula: C7 H3 Br2 N O
• SMILES: c1(cc(Br)c(O)c(Br)c1)C#N
• Title of publication: 3,5-Dihalo-4-hydroxybenzonitriles: isostructures, polymorphs and solvates
• Authors of publication: Britton, Doyle
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: 109 - 117
• a: 8.244 ± 0.002 Å
• b: 9.12 ± 0.002 Å
• c: 11.687 ± 0.003 Å
• α: 95.6 ± 0.01°
• β: 108.55 ± 0.01°
• γ: 106.13 ± 0.01°
• Cell volume: 783.4 ± 0.3 ų
• Cell temperature: 174 ± 2 K
• Ambient diffraction temperature: 174 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.079
• 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