Information card for entry 8107234

Structure parameters

• Formula: C12 H15 N7 O3
• Calculated formula: C12 H15 N7 O3
• SMILES: O=C1NC(=O)c2c1cccc2.n1c(nc(nc1N)N)N.OC
• Title of publication: Crystal structure of the cocrystal 2,4,6-triamino-1,3,5-triazine – 1H-isoindole-1,3(2H)-dione – methanol (1/1/1), C12H15N7O3
• Authors of publication: Christabel, Madeline; Zhou, Ruixue; Yan, Tianhao; Zhang, Haifei; Ding, Lifeng; Wang, Ruiyao
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 5
• Pages of publication: 853 - 855
• a: 7.1782 ± 0.0003 Å
• b: 16.68 ± 0.0006 Å
• c: 12.107 ± 0.0005 Å
• α: 90°
• β: 92.03 ± 0.002°
• γ: 90°
• Cell volume: 1448.69 ± 0.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No