Information card for entry 2006950

Structure parameters

• Common name: Trimethyl isocyanurate
• Chemical name: 1,3,5-Trimethyl-1,3,5-triazine(1H,3H,5H)-2,4,6-trione
• Formula: C6 H9 N3 O3
• Calculated formula: C6 H9 N3 O3
• SMILES: C1(=O)N(C(=O)N(C(=O)N1C)C)C
• 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: 8.142 ± 0.001 Å
• b: 13.393 ± 0.001 Å
• c: 14.822 ± 0.001 Å
• α: 90°
• β: 100.88 ± 0.07°
• γ: 90°
• Cell volume: 1587.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections: 0.163
• Weighted residual factors for significantly intense reflections: 0.152
• Goodness-of-fit parameter for all reflections: 1.088
• Goodness-of-fit parameter for significantly intense reflections: 1.211
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No