Information card for entry 2212719

Structure parameters

• Chemical name: 5-Carboxybenzene-1,2,3-triyl triacetate hemihydrate
• Formula: C13 H13 O8.5
• Calculated formula: C13 H13 O8.5
• SMILES: C(=O)(c1cc(c(c(c1)OC(=O)C)OC(=O)C)OC(=O)C)O.O
• Title of publication: 3,4,5-Triacetoxybenzoic acid hemihydrate
• Authors of publication: Li, Zhen-Huan; Guo, Ming-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1167 - o1168
• a: 8.4384 ± 0.0018 Å
• b: 9.797 ± 0.002 Å
• c: 19.276 ± 0.004 Å
• α: 83.705 ± 0.004°
• β: 81.735 ± 0.004°
• γ: 78.98 ± 0.004°
• Cell volume: 1542.4 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1302
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1732
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes