Information card for entry 2018290

Structure parameters

• Chemical name: 4-[(<i>Z</i>)-2-(Methylsulfanyl)ethenyl]-1-phenyl-1<i>H</i>-1,2,3-triazole
• Formula: C11 H11 N3 S
• Calculated formula: C11 H11 N3 S
• SMILES: S(/C=C\c1nnn(c2ccccc2)c1)C
• Title of publication: 4-[(<i>Z</i>)-2-(Methylsulfanyl)ethenyl]-1-phenyl-1<i>H</i>-1,2,3-triazole: an order‒disorder (OD) interpretation of twinning
• Authors of publication: Stöger, Berthold; Lumpi, Daniel; Fröhlich, Johannes
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o464 - o468
• a: 12.6198 ± 0.0003 Å
• b: 7.8465 ± 0.0002 Å
• c: 10.7699 ± 0.0003 Å
• α: 90°
• β: 92.2261 ± 0.0017°
• γ: 90°
• Cell volume: 1065.64 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0718
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes