Information card for entry 7119161

Structure parameters

• Chemical name: Gallic acid monohydrate
• Formula: C7 H8 O6
• Calculated formula: C7 H6 O6
• SMILES: O.Oc1c(O)c(O)cc(c1)C(=O)O
• Title of publication: Selective preparation of elusive and alternative single component polymorphic solid forms through multi-component crystallisation routes
• Authors of publication: Lynne H. Thomas; Craig Wales; Chick C. Wilson
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 7372
• a: 3.6803 ± 0.0003 Å
• b: 27.724 ± 0.0019 Å
• c: 9.3579 ± 0.0007 Å
• α: 90°
• β: 94.397 ± 0.003°
• γ: 90°
• Cell volume: 952 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1327
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No