Information card for entry 2242284

Structure parameters

• Chemical name: 3-(4-Bromo-2-chlorophenyl)-1-(pyridin-4-yl)benzo[4,5]imidazo[1,2-<i>d</i>][1,2,4]triazin-4(3<i>H</i>)-one‒3-(4-bromophenyl)-1-(pyridin-4-yl)benzo[4,5]imidazo[1,2-<i>d</i>][1,2,4]triazin-4(3<i>H</i>)-one (1/7)
• Formula: C20 H11.88 Br Cl0.12 N5 O
• Calculated formula: C20 H11.875 Br Cl0.125 N5 O
• Title of publication: Crystal structures of pure 3-(4-bromo-2-chlorophenyl)-1-(pyridin-4-yl)benzo[4,5]imidazo[1,2-<i>d</i>][1,2,4]triazin-4(3<i>H</i>)-one and contaminated with 3-(4-bromophenyl)-1-(pyridin-4-yl)benzo[4,5]imidazo[1,2-<i>d</i>][1,2,4]triazin-4(3<i>H</i>)-one
• Authors of publication: Wahedy, Kanan; Abu Thaher, Bassam; Schollmeyer, Dieter; Almasri, Ihab; Morjan, Rami; Qeshta, Basem; Deigner, Hans-Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 9
• Pages of publication: 1341 - 1343
• a: 25.7608 ± 0.0018 Å
• b: 11.0507 ± 0.0005 Å
• c: 12.2709 ± 0.001 Å
• α: 90°
• β: 90.955 ± 0.006°
• γ: 90°
• Cell volume: 3492.7 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.1095
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes