Information card for entry 2013407

Structure parameters

• Common name: 4-chloro-m-cresol
• Chemical name: 4-chloro-3-methylphenol
• Formula: C7 H7 Cl O
• Calculated formula: C7 H7 Cl O
• SMILES: Clc1c(cc(O)cc1)C
• Title of publication: Supramolecular structures of 2-chloro-5-methylphenol and 4-chloro-3-methylphenol (chlorocresol)
• Authors of publication: Philip J Cox
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o533 - o536
• a: 10.6998 ± 0.0004 Å
• b: 14.2926 ± 0.0005 Å
• c: 8.7105 ± 0.0003 Å
• α: 90°
• β: 91.152 ± 0.002°
• γ: 90°
• Cell volume: 1331.81 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes