Information card for entry 2229512

Structure parameters

• Chemical name: 3-methylbenzoic acid
• Formula: C8 H8 O2
• Calculated formula: C8 H8 O2
• Title of publication: Redetermination of 3-methylbenzoic acid
• Authors of publication: Moreno-Fuquen, Rodolfo; De Almeida Santos, Regina; Kennedy, Alan R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o569 - o570
• a: 10.3693 ± 0.0009 Å
• b: 8.1844 ± 0.0007 Å
• c: 16.4715 ± 0.0017 Å
• α: 90°
• β: 92.836 ± 0.009°
• γ: 90°
• Cell volume: 1396.2 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.105
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 0.834
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes