Information card for entry 2234948

Structure parameters

• Chemical name: 2-(3-Chloro-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-5-yl)-2-methylpropanenitrile
• Formula: C19 H17 Cl N4
• Calculated formula: C19 H17 Cl N4
• SMILES: ClC1=NC(C(=NN1)c1ccccc1)(C(C#N)(C)C)c1ccccc1
• Title of publication: 2-(3-Chloro-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-5-yl)-2-methylpropanenitrile
• Authors of publication: Wolińska, Ewa; Karczmarzyk, Zbigniew; Rykowski, Andrzej; Urbańczyk-Lipkowska, Zofia; Kalicki, Przemysław
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1938
• a: 8.2422 ± 0.0001 Å
• b: 13.9124 ± 0.0002 Å
• c: 15.4685 ± 0.0003 Å
• α: 90°
• β: 93.855 ± 0.001°
• γ: 90°
• Cell volume: 1769.74 ± 0.05 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes