Information card for entry 2219261

Structure parameters

• Chemical name: Benzene-1,3-diacetic acid
• Formula: C10 H10 O4
• Calculated formula: C10 H10 O4
• SMILES: O=C(O)Cc1cc(CC(=O)O)ccc1
• Title of publication: Benzene-1,3-diacetic acid
• Authors of publication: Zhu, Mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1719
• a: 4.9506 ± 0.0009 Å
• b: 10.084 ± 0.0017 Å
• c: 18.576 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 927.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes