Information card for entry 2242285

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
• Formula: C20 H11 Br Cl N5 O
• Calculated formula: C20 H11 Br Cl N5 O
• SMILES: Brc1ccc(n2c(=O)c3nc4ccccc4n3c(n2)c2ccncc2)c(Cl)c1
• 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: 7.1074 ± 0.0007 Å
• b: 32.754 ± 0.003 Å
• c: 16.1505 ± 0.0015 Å
• α: 90°
• β: 98.914 ± 0.003°
• γ: 90°
• Cell volume: 3714.4 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1483
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 0.716
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes