Information card for entry 2003668

Structure parameters

• Common name: chloroxylenol
• Chemical name: 4-chloro-3,5-dimethylphenol
• Formula: C8 H9 Cl O
• Calculated formula: C8 H9 Cl O
• SMILES: Clc1c(cc(O)cc1C)C
• Title of publication: Chloroxylenol, C~8~H~9~ClO
• Authors of publication: Cox, P. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 7
• Pages of publication: 1361 - 1364
• a: 8.537 ± 0.004 Å
• b: 13.936 ± 0.002 Å
• c: 12.839 ± 0.003 Å
• α: 90°
• β: 92.92 ± 0.03°
• γ: 90°
• Cell volume: 1525.5 ± 0.8 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for all reflections: 0.1001
• Weighted residual factors for significantly intense reflections: 0.0979
• Goodness-of-fit parameter for all reflections: 0.99
• Goodness-of-fit parameter for significantly intense reflections: 1.066
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No