Information card for entry 2014248

Structure parameters

• Chemical name: 1,3,5-triphenylperhydro-1,3,5-triazine-2,4,6-trione, monoclinic polymorph
• Formula: C21 H15 N3 O3
• Calculated formula: C21 H15 N3 O3
• SMILES: C1(=O)N(c2ccccc2)C(=O)N(C(=O)N1c1ccccc1)c1ccccc1
• Title of publication: Orthorhombic and monoclinic polymorphs of 1,3,5-triphenylperhydro-1,3,5-triazine-2,4,6-trione at 120K: chains and sheets formed by C—H···π(arene) hydrogen bonds
• Authors of publication: Mariyatra, M. Baby; Panchanatheswaran, Krishnaswamy; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o682 - o685
• a: 15.6526 ± 0.0003 Å
• b: 13.6819 ± 0.0003 Å
• c: 9.6454 ± 0.0002 Å
• α: 90°
• β: 126.035 ± 0.002°
• γ: 90°
• Cell volume: 1670.39 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes