Information card for entry 8102834

Structure parameters

• Chemical name: benzene-1,3-dioxyacetate monohydrate, C~10~H~15~O~6~ . H~2~O
• Formula: C10 H12 O7
• Calculated formula: C10 H12 O7
• SMILES: O.O(c1cc(ccc1)OCC(=O)O)CC(=O)O
• Title of publication: Crystal structure of benzene-1,3-dioxyacetic acid monohydrate, C10H10O6 · H2O
• Authors of publication: Zhi-Qiang Xiong; Chong-Bo Liu; Yun-Nan Gong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 4
• Pages of publication: 763
• a: 5.2107 ± 0.0003 Å
• b: 11.6845 ± 0.0007 Å
• c: 17.8917 ± 0.001 Å
• α: 90°
• β: 96.641 ± 0.001°
• γ: 90°
• Cell volume: 1082.02 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No