Information card for entry 7207536

Structure parameters

• Formula: C12 H14 N2 O5
• Calculated formula: C12 H14 N2 O5
• SMILES: C1CCCC(=O)N1.c1(ccc(cc1)C(=O)O)N(=O)=O
• Title of publication: Synthon preferences in cocrystals of cis-carboxamides:carboxylic acids
• Authors of publication: Moragues-Bartolome, Alaina M.; Jones, William; Cruz-Cabeza, Aurora J.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 2552
• a: 6.6109 ± 0.0001 Å
• b: 6.9719 ± 0.0002 Å
• c: 13.9678 ± 0.0003 Å
• α: 93.855 ± 0.001°
• β: 97.257 ± 0.001°
• γ: 101.429 ± 0.001°
• Cell volume: 623.14 ± 0.02 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0563
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No