Information card for entry 2100366

Structure parameters

• Common name: Chloroxynil
• Chemical name: 3,5-dichloro-4-hydroxybenzonitrile
• Formula: C7 H3 Cl2 N O
• Calculated formula: C7 H3 Cl2 N O
• SMILES: Clc1cc(C#N)cc(Cl)c1O
• 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: 7.3325 ± 0.0018 Å
• b: 8.999 ± 0.002 Å
• c: 12.221 ± 0.003 Å
• α: 78.65 ± 0.01°
• β: 74.39 ± 0.01°
• γ: 74.23 ± 0.01°
• Cell volume: 740.7 ± 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: 0.071
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes