Information card for entry 4506387

Structure parameters

• Common name: gallic acid monohydrate acetamide
• Formula: C9 H11 N O6
• Calculated formula: C9 H11 N O6
• SMILES: O=C(O)c1cc(O)c(O)c(O)c1.O=C(N)C
• 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: 28.342 ± 0.006 Å
• b: 4.9027 ± 0.0004 Å
• c: 20.113 ± 0.004 Å
• α: 90°
• β: 134.53 ± 0.04°
• γ: 90°
• Cell volume: 1992.3 ± 1.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No