Information card for entry 4503244

Structure parameters

• Formula: C21 H35 N13 O2
• Calculated formula: C21 H35 N13 O2
• SMILES: n1c(nc(nc1N)N1CCCCC1)N.n1c(nc(nc1N)N1CCCCC1)N.N1C(=O)CCCC1=O
• 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: 12.441 ± 0.007 Å
• b: 7.59 ± 0.004 Å
• c: 12.84 ± 0.007 Å
• α: 90°
• β: 101.456 ± 0.009°
• γ: 90°
• Cell volume: 1188.3 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1818
• Residual factor for significantly intense reflections: 0.1255
• Weighted residual factors for significantly intense reflections: 0.296
• Weighted residual factors for all reflections included in the refinement: 0.3627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No