Information card for entry 2013975

Structure parameters

• Chemical name: 2,5-dimethoxybenzoic acid
• Formula: C9 H10 O4
• Calculated formula: C9 H10 O4
• SMILES: O=C(O)c1c(OC)ccc(OC)c1
• Title of publication: 2,4-Dimethoxybenzoic acid and 2,5-dimethoxybenzoic acid
• Authors of publication: Barich, Dewey H.; Zell, Mark T.; Powell, Douglas R.; Munson, Eric J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o261 - o262
• a: 10.081 ± 0.0017 Å
• b: 12.534 ± 0.002 Å
• c: 6.6408 ± 0.0011 Å
• α: 90°
• β: 92.729 ± 0.004°
• γ: 90°
• Cell volume: 838.1 ± 0.2 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: 0.0665
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1631
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes