Information card for entry 2006951

Structure parameters

• Common name: Triethyl isocyanurate
• Chemical name: 1,3,5-Triethyl-1,3,5-triazine(1H,3H,5H)-2,4,6-trione
• Formula: C9 H15 N3 O3
• Calculated formula: C9 H15 N3 O3
• SMILES: O=C1N(C(=O)N(C(=O)N1CC)CC)CC
• Title of publication: Trimethyl Isocyanurate and Triethyl Isocyanurate
• Authors of publication: Thalladi, Venkat R.; Katz, Amy K.; Carrell, H. L.; Nangia, Ashwini; Desiraju, Gautam R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 86 - 89
• a: 7.835 ± 0.002 Å
• b: 8.144 ± 0.001 Å
• c: 16.82 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1073.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 121 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.107
• Weighted residual factors for significantly intense reflections: 0.096
• Goodness-of-fit parameter for all reflections: 1.074
• Goodness-of-fit parameter for significantly intense reflections: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No