Information card for entry 2014247

Structure parameters

• Chemical name: 1,3,5-triphenylperhydro-1,3,5-triazine-2,4,6-trione, orthorhombic polymorph
• Formula: C21 H15 N3 O3
• Calculated formula: C21 H15 N3 O3
• SMILES: O=C1N(C(=O)N(C(=O)N1c1ccccc1)c1ccccc1)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: 23.3764 ± 0.0008 Å
• b: 37.1079 ± 0.0012 Å
• c: 7.7091 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6687.3 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes