Information card for entry 7119246

Structure parameters

• Formula: C7 H8 O6
• Calculated formula: C7 H8 O6
• SMILES: OC(=O)c1cc(O)c(O)c(O)c1.O
• Title of publication: A crystal structure prediction enigma solved: the gallic acid monohydrate system - surprises at 10 K.
• Authors of publication: Hoser, A. A.; Sovago, I.; Lanza, A.; Madsen, A Ø
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 925 - 928
• a: 9.7824 ± 0.0005 Å
• b: 3.5428 ± 0.0002 Å
• c: 21.4669 ± 0.001 Å
• α: 90°
• β: 91.149 ± 0.005°
• γ: 90°
• Cell volume: 743.83 ± 0.07 ų
• Cell temperature: 10 ± 2 K
• Ambient diffraction temperature: 10 ± 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: 0.0593
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No