Information card for entry 2013117

Structure parameters

• Common name: Hemimellitic acid methyl ester
• Chemical name: Methyl 2,6-dicarboxybenzoate
• Formula: C10 H8 O6
• Calculated formula: C10 H8 O6
• SMILES: c1(c(c(ccc1)C(=O)O)C(=O)OC)C(=O)O
• Title of publication: Methyl 2,6-dicarboxybenzoate
• Authors of publication: Dale, Sophie H.; Elsegood, Mark R. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o165 - o166
• a: 5.0242 ± 0.0003 Å
• b: 14.6263 ± 0.001 Å
• c: 12.9024 ± 0.0009 Å
• α: 90°
• β: 93.835 ± 0.002°
• γ: 90°
• Cell volume: 946.02 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.044
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes