Information card for entry 7203487

Structure parameters

• Formula: C24 H30 Cl2 N2 O6
• Calculated formula: C24 H30 Cl2 N2 O6
• SMILES: c1(ccc(cc1)Cl)C(=O)N.C(=O)(CCCCCCCCC(=O)O)O.c1(ccc(cc1)Cl)C(=O)N
• Title of publication: Cocrystal formation of 4-methyl and 4-chlorobenzamide with carboxylic acids: Chloro/methyl interchange and crystal structure
• Authors of publication: Edwards, M. R.; Jones, William; Motherwell, W. D. Samuel
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 545
• a: 5.0843 ± 0.0003 Å
• b: 8.3131 ± 0.0005 Å
• c: 15.9637 ± 0.0008 Å
• α: 77.76 ± 0.003°
• β: 89.771 ± 0.003°
• γ: 74.353 ± 0.003°
• Cell volume: 633.94 ± 0.06 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.1061
• Weighted residual factors for significantly intense reflections: 0.0941
• Goodness-of-fit parameter for all reflections: 1.024
• Goodness-of-fit parameter for significantly intense reflections: 1.102
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No