Information card for entry 2009967

Structure parameters

• Formula: C9 H10 O4
• Calculated formula: C9 H10 O4
• SMILES: COc1cc(OC)cc(c1)C(=O)O
• Title of publication: 3,5-Dimethoxybenzoic acid and the second polymorph of the 2:1 adduct of 3,5-dinitrobenzoic acid with ethylenediamine
• Authors of publication: Lynch, D.E.; Smith, G.; Byriel, K.A.; Kennard, C.H.L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 8
• Pages of publication: 1259 - 1262
• a: 10.879 ± 0.004 Å
• b: 4.9238 ± 0.0003 Å
• c: 16.388 ± 0.006 Å
• α: 90°
• β: 104.42 ± 0.02°
• γ: 90°
• Cell volume: 850.2 ± 0.5 ų
• Cell temperature: 295 K
• Number of distinct elements: 3
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.035
• Goodness-of-fit parameter for significantly intense reflections: 1.4
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No