Information card for entry 2100576

Structure parameters

• Chemical name: triethyl-1,3,5-triazine-2,4,6-tricarboxylate
• Formula: C12 H15 N3 O6
• Calculated formula: C12 H15 N3 O6
• SMILES: CCOC(=O)c1nc(nc(n1)C(=O)OCC)C(=O)OCC
• Title of publication: Molecular versus crystal symmetry in tri-substituted triazine, benzene and isocyanurate derivatives
• Authors of publication: Tremayne, Maryjane; Kariuki, Benson M.; Chong, Samantha Y.; Seaton, Colin C.
• Journal of publication: Acta Crystallographica, Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: 864 - 874
• a: 10.9992 ± 0.0001 Å
• b: 10.9992 ± 0.0001 Å
• c: 6.7639 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 708.68 ± 0.02 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.207
• Weighted residual factors for all reflections included in the refinement: 0.2121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No