Information card for entry 2230003

Structure parameters

• Common name: 3,5-Dimethylphenol
• Chemical name: 3,5-Dimethylphenol
• Formula: C8 H10 O
• Calculated formula: C8 H10 O
• SMILES: Cc1cc(C)cc(c1)O
• Title of publication: Redetermination of 3,5-dimethylphenol
• Authors of publication: Betz, Richard; McCleland, Cedric; Marchand, Harold
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1152
• a: 11.9807 ± 0.0006 Å
• b: 13.8725 ± 0.0007 Å
• c: 8.5378 ± 0.0004 Å
• α: 90°
• β: 90 ± 0.002°
• γ: 90°
• Cell volume: 1419 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• 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: 0.0578
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes