Information card for entry 4503242

Structure parameters

• Formula: C14 H16 N6 O2
• Calculated formula: C14 H16 N6 O2
• SMILES: O=C1NC(=O)CCC1.n1c(nc(nc1N)c1ccccc1)N
• Title of publication: Multiple Hydrogen Bonds in the Self-Assembly of Aminotriazine and Glutarimide. Decisive Role of the Triazine Substituents
• Authors of publication: Manzano, Blanca R.; Jalón, Félix A.; Soriano, M. Laura; Rodríguez, Ana M.; Hoz, Antonio de la; Sánchez-Migallón, Ana
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 1585
• a: 9.0114 ± 0.0009 Å
• b: 13.8878 ± 0.0015 Å
• c: 12.4264 ± 0.0013 Å
• α: 90°
• β: 106.442 ± 0.002°
• γ: 90°
• Cell volume: 1491.6 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0707
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No