Information card for entry 4502677

Structure parameters

• Common name: Form II 1:1 cocrystal of ethenzamide and 3,5-dinitrobenzoic acid
• Chemical name: Form II 1:1 cocrystal of ethenzamide and 3,5-dinitrobenzoic acid
• Formula: C16 H15 N3 O8
• Calculated formula: C16 H15 N3 O8
• SMILES: O=N(=O)c1cc(cc(N(=O)=O)c1)C(=O)O.O(c1c(C(=O)N)cccc1)CC
• 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: 7.3269 ± 0.0015 Å
• b: 9.952 ± 0.002 Å
• c: 11.855 ± 0.002 Å
• α: 85.17 ± 0.03°
• β: 74.65 ± 0.03°
• γ: 87.56 ± 0.03°
• Cell volume: 830.5 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.2061
• Weighted residual factors for all reflections included in the refinement: 0.2106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No