Information card for entry 2242373

Structure parameters

• Common name: AM58NL
• Chemical name: 5-Anilino-3-(4-bromophenyl)-1-phenyl-1<i>H</i>-1,2,4-triazole
• Formula: C20 H15 Br N4
• Calculated formula: C20 H15 Br N4
• SMILES: Brc1ccc(c2nn(c(n2)Nc2ccccc2)c2ccccc2)cc1
• Title of publication: Syntheses, spectroscopy, and crystal structures of 3-(4-bromophenyl)-1,5-diphenylformazan and the 3-(4-bromophenyl)-1,5-diphenylverdazyl radical and the crystal structure of the by-product 5-anilino-3-(4-bromophenyl)-1-phenyl-1<i>H</i>-1,2,4-triazole
• Authors of publication: Schnakenburg, Gregor; Meyer, Andreas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• Pages of publication: 292 - 297
• a: 7.7989 ± 0.0009 Å
• b: 18.971 ± 0.003 Å
• c: 22.455 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3322.3 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0963
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes