Information card for entry 2205695

Structure parameters

• Chemical name: 2-(4-Fluorophenyl)-2-oxo-1-(1<i>H</i>-1,2,4-triazol-1-yl)ethyl piperidine-1-carbodithiolate
• Formula: C16 H17 F N4 O S2
• Calculated formula: C16 H17 F N4 O S2
• SMILES: S=C(SC(n1ncnc1)C(=O)c1ccc(F)cc1)N1CCCCC1
• Title of publication: 2-(4-Fluorophenyl)-2-oxo-1-(1<i>H</i>-1,2,4-triazol-1-yl)ethyl piperidine-1-carbodithiolate
• Authors of publication: Liang-Zhong Xu; Kai Li; Chong-Yi Zhu; Guo-Dong Si; Guan-Ping Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1306 - o1307
• a: 8.7112 ± 0.0015 Å
• b: 9.8967 ± 0.0017 Å
• c: 11.1551 ± 0.0019 Å
• α: 73.323 ± 0.002°
• β: 88.603 ± 0.002°
• γ: 66.981 ± 0.002°
• Cell volume: 843.7 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes