Information card for entry 2206049

Structure parameters

• Chemical name: Trimesic acid dihydrate
• Formula: C9 H10 O8
• Calculated formula: C9 H10 O8
• SMILES: c1c(C(=O)O)cc(cc1C(=O)O)C(=O)O.O.O
• Title of publication: Trimesic acid dihydrate
• Authors of publication: Zhen-Zhong Fan; Xin-Hua Li; Guo-Ping Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1607 - o1608
• a: 21 ± 0.004 Å
• b: 13.343 ± 0.002 Å
• c: 3.6863 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1032.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.092
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes