Information card for entry 4502682

Structure parameters

• Common name: Acetonitrile solvate of 1:1 cocrystal of ethenzamide and 3,5-dinitrobenzoic acid
• Chemical name: Acetonitrile solvate of 1:1 cocrystal of ethenzamide and 3,5-dinitrobenzoic acid
• Formula: C16 H15 N3 O8
• Calculated formula: C16 H15 N3 O8
• SMILES: O(c1ccccc1C(=O)N)CC.OC(=O)c1cc(N(=O)=O)cc(c1)N(=O)=O
• 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: 7.663 ± 0.003 Å
• b: 8.193 ± 0.003 Å
• c: 15.83 ± 0.006 Å
• α: 74.952 ± 0.015°
• β: 82.419 ± 0.015°
• γ: 80.051 ± 0.017°
• Cell volume: 941.4 ± 0.6 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: 0.1203
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.1901
• Weighted residual factors for all reflections included in the refinement: 0.2145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No