Information card for entry 2239516

Structure parameters

• Chemical name: 3-[(4-Phenoxyphenyl)sulfanyl]-5-phenyl-1<i>H</i>-1,2,4-triazole
• Formula: C20 H15 N3 O S
• Calculated formula: C20 H15 N3 O0.997 S
• Title of publication: 3-[(4-Phenoxyphenyl)sulfanyl]-5-phenyl-1<i>H</i>-1,2,4-triazole
• Authors of publication: Ben Othman, Raja; Marchivie, Mathieu; Suzenet, Franck; Routier, Sylvain
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: o622 - o623
• a: 16.6112 ± 0.0012 Å
• b: 5.8445 ± 0.0005 Å
• c: 17.5415 ± 0.001 Å
• α: 90°
• β: 93.131 ± 0.005°
• γ: 90°
• Cell volume: 1700.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0725
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes