Information card for entry 2100368

Structure parameters

• Chemical name: 3,5-dichloro-4-hydroxybenzonitrile / 1/4 p-xylene
• Formula: C9 H5.5 Cl2 N O
• Calculated formula: C9 H5.5 Cl2 N 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: 4.5522 ± 0.0011 Å
• b: 15.067 ± 0.004 Å
• c: 13.636 ± 0.003 Å
• α: 90°
• β: 98 ± 0.01°
• γ: 90°
• Cell volume: 926.2 ± 0.4 ų
• Cell temperature: 174 ± 2 K
• Ambient diffraction temperature: 174 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.22
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes