Information card for entry 4502290

Structure parameters

• Formula: C50 H36 N4 O8
• Calculated formula: C50 H36 N4 O8
• SMILES: c12c(C(=O)O)ccc(c1c(C(=O)O)ccc2C(=O)O)C(=O)O.c1ccc2cccnc2c1.n1cccc2ccccc12.c1ccc2cccnc2c1.n1cccc2ccccc12
• Title of publication: Structural Studies on Solvates of Cyclic Imide Tethered Carboxylic Acids with Pyridine and Quinoline
• Authors of publication: Singh, Devendra; Bhattacharyya, Pradip K.; Baruah, Jubaraj B.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 1
• Pages of publication: 348
• a: 7.4716 ± 0.0003 Å
• b: 20.7861 ± 0.001 Å
• c: 12.8464 ± 0.0006 Å
• α: 90°
• β: 96.274 ± 0.002°
• γ: 90°
• Cell volume: 1983.17 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No