Information card for entry 2203925

Structure parameters

• Chemical name: [2-(1,3-dithiolane-2-ylidene)-1-phenyl-2-(1,2,4-triazol-1-yl)]ethanone
• Formula: C13 H11 N3 O S2
• Calculated formula: C13 H11 N3 O S2
• SMILES: S1C(=C(/n2ncnc2)C(=O)c2ccccc2)/SCC1
• Title of publication: 2-(1,3-Dithiolan-2-ylidene)-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone
• Authors of publication: Jian, Fang-Fang; Xu, Liang-Zhong; Shi, Jian-Gang; Xiao, Hai-Lian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o1204 - o1205
• a: 8.0523 ± 0.0016 Å
• b: 10.17 ± 0.002 Å
• c: 17.116 ± 0.005 Å
• α: 90°
• β: 112.63 ± 0.03°
• γ: 90°
• Cell volume: 1293.7 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes