Information card for entry 2020036

Structure parameters

• Common name: anisole
• Chemical name: Methoxybenzene
• Formula: C7 H8 O
• Calculated formula: C7 H8 O
• SMILES: O(c1ccccc1)C
• Title of publication: Anisole at 100K: the first crystal structure determination
• Authors of publication: Seidel, Rüdiger W.; Goddard, Richard
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• a: 13.4809 ± 0.0006 Å
• b: 14.3767 ± 0.0007 Å
• c: 6.2095 ± 0.0003 Å
• α: 90°
• β: 95.57 ± 0.001°
• γ: 90°
• Cell volume: 1197.79 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0384
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes