Information card for entry 2223316

Structure parameters

• Chemical name: <i>(E)</i>-4-[4-(phenyldiazenyl)phenyl-4<i>H</i>-1,2,4-triazole]triphenylboron
• Formula: C32 H26 B N5
• Calculated formula: C32 H26 B N5
• SMILES: [B](c1ccccc1)(c1ccccc1)(c1ccccc1)[n]1cn(cn1)c1ccc(cc1)N=Nc1ccccc1
• Title of publication: Triphenyl{(<i>E</i>)-4-[4-(phenyldiazenyl)phenyl]-4<i>H</i>-1,2,4-triazol-1-yl}boron
• Authors of publication: Urakami, Daisuke; Inoue, Katsuya; Hayami, Shinya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2425
• a: 17.4049 ± 0.0006 Å
• b: 7.1284 ± 0.0002 Å
• c: 21.0645 ± 0.0007 Å
• α: 90°
• β: 97.081 ± 0.0015°
• γ: 90°
• Cell volume: 2593.52 ± 0.14 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes