Information card for entry 7203488

Structure parameters

• Formula: C18 H20 N2 O6
• Calculated formula: C18 H20 N2 O6
• SMILES: OC(=O)C(=O)O.O=C(c1ccc(cc1)C)N.C(=O)(c1ccc(cc1)C)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: 9.2224 ± 0.0004 Å
• b: 10.0926 ± 0.0005 Å
• c: 10.0772 ± 0.0005 Å
• α: 90°
• β: 113.116 ± 0.003°
• γ: 90°
• Cell volume: 862.66 ± 0.07 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 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: 0.0751
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections: 0.1585
• Weighted residual factors for significantly intense reflections: 0.1436
• Goodness-of-fit parameter for all reflections: 1.027
• Goodness-of-fit parameter for significantly intense reflections: 1.075
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No