Information card for entry 7247478

Structure parameters

• Formula: C7 H8 O6
• Calculated formula: C7 H8 O6
• Title of publication: Crystal engineering of a new pharmaceutical polymorph of gallic acid monohydrate: a structural comparative study and chemical computational quantum investigations
• Authors of publication: Ghouari, Nasreddine; Benali-Cherif, Rim; Takouachet, Radhwane; Falek, Wahiba; Missaoui, Djallila; Rahmouni, Ali; Bendeif, El-Eulmi; Benali-Cherif, Nourredine
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 45
• Pages of publication: 6279 - 6290
• a: 7.1034 ± 0.0006 Å
• b: 7.4941 ± 0.0006 Å
• c: 15.5567 ± 0.0012 Å
• α: 100.593 ± 0.003°
• β: 91.274 ± 0.003°
• γ: 111.564 ± 0.003°
• Cell volume: 753.39 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.077
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No