Information card for entry 2021730

Structure parameters

• Common name: Carbamazepine‒3,5-dinitrobenzoic acid (1/1)
• Chemical name: 5<i>H</i>-Dibenzo[<i>b</i>,<i>f</i>]azepine-5-carboxamide‒3,5-dinitrobenzoic acid (1/1)
• Formula: C22 H16 N4 O7
• Calculated formula: C22 H16 N4 O7
• SMILES: O=C(N1c2ccccc2C=Cc2ccccc12)N.O=N(=O)c1cc(cc(N(=O)=O)c1)C(=O)O
• Title of publication: Crystal structure and energetic features of the cocrystal of carbamazepine with 3,5-dinitrobenzoic acid
• Authors of publication: Pawledzio, Sylwia; Trzybiński, Damian; Woźniak, Krzysztof
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 8
• a: 10.7545 ± 0.0003 Å
• b: 6.47168 ± 0.00018 Å
• c: 30.0313 ± 0.0009 Å
• α: 90°
• β: 96.456 ± 0.003°
• γ: 90°
• Cell volume: 2076.91 ± 0.1 ų
• Cell temperature: 294.76 ± 0.1 K
• Ambient diffraction temperature: 294.76 ± 0.1 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: 0.0502
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes