Information card for entry 1545697

Structure parameters

• Formula: C22 H18 F6 N4 S2
• Calculated formula: C22 H18 F6 N4 S2
• SMILES: S(c1n(nnc1c1ccccc1)CCCCn1cc(SC(F)(F)F)c2c1cccc2)C(F)(F)F
• Title of publication: Bench-Stable 5-Stannyl Triazoles by a Copper(I)-Catalyzed Interrupted Click Reaction: Bridge to Trifluoromethyltriazoles and Trifluoromethylthiotriazoles.
• Authors of publication: Wei, Fang; Zhou, Tong; Ma, Yudao; Tung, Chen-Ho; Xu, Zhenghu
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 8
• Pages of publication: 2098 - 2101
• a: 9.9804 ± 0.0017 Å
• b: 10.4605 ± 0.0018 Å
• c: 12.323 ± 0.002 Å
• α: 79.674 ± 0.002°
• β: 72.628 ± 0.001°
• γ: 78.533 ± 0.001°
• Cell volume: 1193.4 ± 0.3 ų
• Cell temperature: 571 ± 2 K
• Ambient diffraction temperature: 571.15 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: 0.0708
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No