Information card for entry 1553175

Structure parameters

• Formula: C11 H7 F6 N3
• Calculated formula: C11 H7 F6 N3
• SMILES: C(c1c(CC(F)(F)F)n(c2ccccc2)nn1)(F)(F)F
• Title of publication: Silver-catalyzed [3 + 2] cycloaddition of isocyanides with diazo compounds: new regioselective access to 1,4-disubstituted-1,2,3-triazoles
• Authors of publication: Wang, Shuai; Yang, Li-Jun; Zeng, Jun-Liang; Zheng, Yan; Ma, Jun-An
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 11
• Pages of publication: 1468
• a: 10.63 ± 0.007 Å
• b: 8.222 ± 0.005 Å
• c: 13.645 ± 0.008 Å
• α: 90°
• β: 100.814 ± 0.005°
• γ: 90°
• Cell volume: 1171.4 ± 1.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.0627
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No