Information card for entry 4502685

Structure parameters

• Common name: Mesitylene solvate of 1:1 cocrystal of ethenzamide and 3,5-dinitrobenzoic acid
• Chemical name: Mesitylene solvate of 1:1 cocrystal of ethenzamide and 3,5-dinitrobenzoic acid
• Formula: C25 H27 N3 O8
• Calculated formula: C25 H27 N3 O8
• SMILES: O=C(O)c1cc(N(=O)=O)cc(N(=O)=O)c1.O(CC)c1c(cccc1)C(=O)N.c1c(cc(cc1C)C)C
• Title of publication: Polymorphs and Solvates of a Cocrystal Involving an Analgesic Drug, Ethenzamide, and 3,5-Dinitrobenzoic Acid
• Authors of publication: Aitipamula, Srinivasulu; Chow, Pui Shan; Tan, Reginald B. H.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 2229
• a: 7.5121 ± 0.0015 Å
• b: 11.316 ± 0.002 Å
• c: 28.712 ± 0.006 Å
• α: 90°
• β: 90.68 ± 0.03°
• γ: 90°
• Cell volume: 2440.5 ± 0.8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.2173
• Weighted residual factors for all reflections included in the refinement: 0.2309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No