Information card for entry 2233023

Structure parameters

• Chemical name: 2,6-dimethoxybenzoic acid
• Formula: C9 H10 O4
• Calculated formula: C9 H10 O4
• SMILES: O=C(O)c1c(OC)cccc1OC
• Title of publication: A new polymorph of 2,6-dimethoxybenzoic acid
• Authors of publication: Portalone, Gustavo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3394 - o3395
• a: 8.1423 ± 0.0003 Å
• b: 8.1423 ± 0.0003 Å
• c: 27.6814 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1835.2 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes