Information card for entry 2240458

Structure parameters

• Chemical name: 1-{1-[2-(Phenylselanyl)phenyl]-1<i>H</i>-1,2,3-triazol-4-yl}cyclohexan-1-ol
• Formula: C20 H21 N3 O Se
• Calculated formula: C20 H21 N3 O Se
• SMILES: [Se](c1c(n2nnc(C3(O)CCCCC3)c2)cccc1)c1ccccc1
• Title of publication: Crystal structure of 1-{1-[2-(phenylselanyl)phenyl]-1<i>H</i>-1,2,3-triazol-4-yl}cyclohexan-1-ol
• 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: o200 - o201
• a: 10.748 ± 0.0004 Å
• b: 13.7497 ± 0.0006 Å
• c: 13.8849 ± 0.0005 Å
• α: 112.432 ± 0.004°
• β: 92.889 ± 0.003°
• γ: 104.059 ± 0.003°
• Cell volume: 1816.28 ± 0.14 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: 0.0405
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes