Information card for entry 7119247

Structure parameters

• Formula: C7 H8 O6
• Calculated formula: C7 H8 O6
• 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: 9.7573 ± 0.0004 Å
• b: 3.5579 ± 0.0001 Å
• c: 21.517 ± 0.0009 Å
• α: 90°
• β: 91.338 ± 0.001°
• γ: 90°
• Cell volume: 746.77 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.048
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.994
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No