Information card for entry 2242372

Structure parameters

• Common name: AM61; 3-(4-Bromophenyl)-1,5-diphenylverdazyl radical
• Chemical name: 6-(4-Bromophenyl)-2,4-diphenyl-1,2,3,4-tetrahydro-1,2,4,5-tetrazin-1-yl
• Formula: C20 H16 Br N4
• Calculated formula: C20 H16 Br N4
• SMILES: Brc1ccc(C2=NN(CN([N]2)c2ccccc2)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: 7.0881 ± 0.0003 Å
• b: 21.2183 ± 0.0011 Å
• c: 22.2028 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3339.2 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0326
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes