Information card for entry 2013406

Structure parameters

• Common name: 6-chloro-m-cresol
• Chemical name: 2-chloro-methylphenol
• Formula: C7 H7 Cl O
• Calculated formula: C7 H7 Cl O
• SMILES: Clc1c(O)cc(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: 12.951 ± 0.003 Å
• b: 11.43 ± 0.002 Å
• c: 9.4079 ± 0.0019 Å
• α: 90°
• β: 109.51 ± 0.03°
• γ: 90°
• Cell volume: 1312.7 ± 0.5 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: 0.0646
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes