Information card for entry 7200695

Structure parameters

• Formula: C20 H23 N5 O
• Calculated formula: C20 H23 N5 O
• SMILES: O(c1nc(nc(n1)Nc1cc(cc(c1)C)C)Nc1cc(cc(c1)C)C)C
• Title of publication: Role of hydrogen bonding in the formation of glasses by small molecules: a triazine case study
• Authors of publication: Wang, Ruiyao; Pellerin, Christian; Lebel, Olivier
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2009
• Journal volume: 19
• Journal issue: 18
• Pages of publication: 2747
• a: 14.389 ± 0.006 Å
• b: 18.111 ± 0.008 Å
• c: 15.87 ± 0.007 Å
• α: 90°
• β: 94.301 ± 0.005°
• γ: 90°
• Cell volume: 4124 ± 3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1528
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.2006
• Weighted residual factors for all reflections included in the refinement: 0.2581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No