Information card for entry 2015948

Structure parameters

• Chemical name: 2,4,6-Triamino-1,3,5-triazine–1H-isoindole-1,3(2H)-dione (1/3)
• Formula: C27 H21 N9 O6
• Calculated formula: C27 H21 N9 O6
• SMILES: O=C1NC(=O)c2c1cccc2.O=C1NC(=O)c2c1cccc2.O=C1NC(=O)c2c1cccc2.Nc1nc(N)nc(n1)N
• Title of publication: 2,4,6-Triamino-1,3,5-triazine–1<i>H</i>-isoindole-1,3(2<i>H</i>)-dione (1/3)
• Authors of publication: Genivaldo Júlio Perpétuo; Jan Janczak
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o301 - o302
• a: 26.709 ± 0.005 Å
• b: 25.884 ± 0.005 Å
• c: 3.779 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2612.6 ± 1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes