Information card for entry 4506386

Structure parameters

• Common name: gallic acid monohydrate acetamide
• Formula: C9 H11 N O6
• Calculated formula: C9 H11 N O6
• SMILES: NC(=O)C.O=C(O)c1cc(O)c(c(O)c1)O
• Title of publication: Polymorphic Anhydrous Cocrystals of Gallic Acid and Acetamide from Methanol: Pointers toward a Stable Cocrystal Form
• Authors of publication: Kaur, Ramanpreet; Guru Row, Tayur N.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 2744
• a: 5.1914 ± 0.0002 Å
• b: 18.9993 ± 0.0006 Å
• c: 10.0732 ± 0.0003 Å
• α: 90°
• β: 100.331 ± 0.003°
• γ: 90°
• Cell volume: 977.44 ± 0.06 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• 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: 0.0421
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No