Information card for entry 7200696

Structure parameters

• Formula: C20 H21 N3 O3
• Calculated formula: C20 H21 N3 O3
• SMILES: O(c1nc(Oc2cc(cc(c2)C)C)nc(OC)n1)c1cc(cc(c1)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: 8.4082 ± 0.0006 Å
• b: 15.0816 ± 0.0011 Å
• c: 16.0829 ± 0.0012 Å
• α: 100.491 ± 0.001°
• β: 100.368 ± 0.001°
• γ: 106.073 ± 0.001°
• Cell volume: 1868.8 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No