Information card for entry 2018458

Structure parameters

• Chemical name: 3,5-Diphenyl-1,2,4-triazin-6(1<i>H</i>)-one
• Formula: C15 H11 N3 O
• Calculated formula: C15 H11 N3 O
• SMILES: [nH]1nc(nc(c1=O)c1ccccc1)c1ccccc1
• Title of publication: 3,5-Diphenyl-1,2,4-triazin-6(1<i>H</i>)-one: synthesis, and X-ray and DFT-calculated structures
• Authors of publication: Ejsmont, Krzysztof; Kudelko, Agnieszka; Zieliński, Wojciech
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o149 - o151
• a: 22.975 ± 0.005 Å
• b: 5.5835 ± 0.001 Å
• c: 21.55 ± 0.005 Å
• α: 90°
• β: 116.06 ± 0.03°
• γ: 90°
• Cell volume: 2483.4 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1878
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0433
• Weighted residual factors for all reflections included in the refinement: 0.0498
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes