Information card for entry 4034248

Structure parameters

• Formula: C17 H17 B F4 I N3
• Calculated formula: C17 H17 B F4 I N3
• Title of publication: Halo-1,2,3-triazolium Salts as Halogen Bond Donors for the Activation of Imines in Dihydropyridinone Synthesis.
• Authors of publication: Kaasik, Mikk; Metsala, Andrus; Kaabel, Sandra; Kriis, Kadri; Järving, Ivar; Kanger, Tõnis
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 7
• Pages of publication: 4294 - 4303
• a: 8.10978 ± 0.00005 Å
• b: 9.41535 ± 0.00005 Å
• c: 24.11706 ± 0.00015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1841.49 ± 0.019 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0237
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No