Information card for entry 4502681

Structure parameters

• Common name: Toluene solvate of 1:1 cocrystal of ethenzamide and 3,5-dinitrobenzoic acid
• Chemical name: Toluene 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=C(O)c1cc(N(=O)=O)cc(N(=O)=O)c1.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: 7.5321 ± 0.0015 Å
• b: 8.5532 ± 0.0017 Å
• c: 16.039 ± 0.003 Å
• α: 105.44 ± 0.03°
• β: 92.71 ± 0.03°
• γ: 103.57 ± 0.03°
• Cell volume: 961.5 ± 0.4 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: 0.0663
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1998
• Weighted residual factors for all reflections included in the refinement: 0.2028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No