Information card for entry 1544059

Structure parameters

• Chemical name: 3-(2,4-Difluorophenyl)-1-(pyridin-4-yl)benzo[4,5]imidazo[1,2-<i>d</i>][1,2,4]triazin-4(<i>3H</i>)-one
• Formula: C20 H11 F2 N5 O
• Calculated formula: C20 H11 F2 N5 O
• SMILES: n12c(nn(c(=O)c1nc1ccccc21)c1ccc(cc1F)F)c1ccncc1
• Title of publication: 3-(2,4-Difluorophenyl)-1-(pyridin-4-yl)benzo[4,5]imidazo[1,2-<i>d</i>][1,2,4]triazin-4(<i>3H</i>)-one
• Authors of publication: Abu Thaher, Bassam; Schollmeyer, Dieter; Qeshta, Basem; Deigner, Hans-Peter
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 9
• Pages of publication: x161380
• a: 27.1174 ± 0.0013 Å
• b: 10.1914 ± 0.0003 Å
• c: 11.9292 ± 0.0006 Å
• α: 90°
• β: 94.075 ± 0.004°
• γ: 90°
• Cell volume: 3288.5 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.056
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes