Information card for entry 2010881

Structure parameters

• Common name: tris-(2-cyanoethyl)isocyanuric acid
• Chemical name: tris-(2-cyanoethyl)-1,3,5-triazine-2,4,6(1H,3H,5H)-trione
• Formula: C12 H12 N6 O3
• Calculated formula: C12 H12 N6 O3
• SMILES: N1(C(=O)N(C(=O)N(C1=O)CCC#N)CCC#N)CCC#N
• Title of publication: Tris(2-cyanoethyl) isocyanurate
• Authors of publication: Thallapally, Praveen K.; Desiraju, Gautam R.; tris-(2-cyanoethyl)-1,3,5-triazine-2,4,6(1H,3H,5H)-trione
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 5
• Pages of publication: 572 - 573
• a: 9.727 ± 0.002 Å
• b: 13.781 ± 0.002 Å
• c: 9.956 ± 0.002 Å
• α: 90°
• β: 90.46 ± 0.02°
• γ: 90°
• Cell volume: 1334.5 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for all reflections: 0.19
• Weighted residual factors for significantly intense reflections: 0.157
• Goodness-of-fit parameter for all reflections: 1.067
• Goodness-of-fit parameter for significantly intense reflections: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes