Information card for entry 7060160

Structure parameters

• Formula: C27 H28 N4 O5
• Calculated formula: C27 H28 N4 O5
• SMILES: O=CC(=CC1=C([O-])NC(=O)NC1=O)C1=[N+](c2c(C1(C)C)cccc2)Cc1ccccc1.O=CN(C)C
• Title of publication: Supramolecular assembly and spectroscopic characterization of indolenine‒barbituric acid zwitterions
• Authors of publication: Ramle, Abdul Qaiyum; Tiekink, Edward R. T.; Fei, Chee Chin; Julkapli, Nurhidayatullaili Muhd.; Basirun, Wan Jefrey
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 3
• Pages of publication: 1221 - 1230
• a: 8.2773 ± 0.0003 Å
• b: 10.4031 ± 0.0003 Å
• c: 15.3328 ± 0.0005 Å
• α: 80.801 ± 0.003°
• β: 79.757 ± 0.003°
• γ: 73.423 ± 0.003°
• Cell volume: 1236.89 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0588
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No