Information card for entry 2240453

Structure parameters

• Chemical name: 1-{2-[(2-Methoxyphenyl)selanyl]phenyl}-4-phenyl-1<i>H</i>-1,2,3-triazole
• Formula: C21 H17 N3 O Se
• Calculated formula: C21 H17 N3 O Se
• SMILES: [Se](c1c(OC)cccc1)c1ccccc1n1nnc(c1)c1ccccc1
• Title of publication: Crystal structure of 1-{2-[(2-methoxyphenyl)selanyl]phenyl}-4-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: o202 - o203
• a: 5.6565 ± 0.0003 Å
• b: 10.3682 ± 0.0005 Å
• c: 15.3358 ± 0.0007 Å
• α: 81.604 ± 0.004°
• β: 80.006 ± 0.004°
• γ: 85.34 ± 0.004°
• Cell volume: 874.83 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes