Information card for entry 2100367

Structure parameters

• Chemical name: 3,5-dichloro-4-hydroxybenzonitrile / 1/2 benzene
• Formula: C10 H6 Cl2 N O
• Calculated formula: C10 H6 Cl2 N O
• SMILES: c1ccccc1.N#Cc1cc(Cl)c(c(c1)Cl)O
• 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: 7.42 ± 0.002 Å
• b: 8.386 ± 0.002 Å
• c: 8.808 ± 0.002 Å
• α: 73.82 ± 0.01°
• β: 66.99 ± 0.01°
• γ: 79.04 ± 0.01°
• Cell volume: 482.4 ± 0.2 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: 0.026
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes