Information card for entry 2240454

Structure parameters

• Chemical name: 4-Phenyl-1-{2-[(2,4,6-trimethylphenyl)selanyl]phenyl}-1<i>H</i>-1,2,3-triazole
• Formula: C23 H21 N3 Se
• Calculated formula: C23 H21 N3 Se
• SMILES: [Se](c1c(cc(cc1C)C)C)c1ccccc1n1nnc(c1)c1ccccc1
• Title of publication: Crystal structure of 4-phenyl-1-{2-[(2,4,6-trimethylphenyl)selanyl]phenyl}-1<i>H</i>-1,2,3-triazole
• Authors of publication: Camargo, Leandro R. S.; Zukerman-Schpector, Julio; Deobald, Anna M.; Braga, Antonio L.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• Pages of publication: o204 - o205
• a: 21.3924 ± 0.0004 Å
• b: 6.9332 ± 0.0001 Å
• c: 12.9204 ± 0.0002 Å
• α: 90°
• β: 92.231 ± 0.002°
• γ: 90°
• Cell volume: 1914.87 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.037
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes