Information card for entry 2006809

Structure parameters

• Chemical name: 2,4,5-trimethylbenzoic acid
• Formula: C10 H12 O2
• Calculated formula: C10 H12 O2
• Title of publication: 2,4,5-Trimethylbenzoic Acid
• Authors of publication: Barcon, Alan; Coté, Marie L.; Brunskill, Andrew P. J.; Thompson, Hugh W.; Lalancette, Roger A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1842 - 1845
• a: 7.065 ± 0.002 Å
• b: 7.199 ± 0.001 Å
• c: 9.726 ± 0.002 Å
• α: 105.61 ± 0.01°
• β: 103.46 ± 0.01°
• γ: 99.61 ± 0.01°
• Cell volume: 449.21 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.092
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.149
• Weighted residual factors for significantly intense reflections: 0.122
• Goodness-of-fit parameter for all reflections: 1.025
• Goodness-of-fit parameter for significantly intense reflections: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No