Information card for entry 2011547

Structure parameters

• Chemical name: Trimethylphenol
• Formula: C9 H12 O
• Calculated formula: C9 H12 O
• SMILES: c1(c(C)cc(C)cc1C)O
• Title of publication: 2,4,6-Trimethylphenol
• Authors of publication: Ziemer, Burkhard; Surygina, Oxana
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 11
• Pages of publication: e528 - e528
• a: 11.575 ± 0.003 Å
• b: 4.3655 ± 0.0006 Å
• c: 15.647 ± 0.004 Å
• α: 90°
• β: 97.94 ± 0.03°
• γ: 90°
• Cell volume: 783.1 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.055
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes