Information card for entry 4034249

Structure parameters

• Formula: C17 H16 B F4 I N4 O2
• Calculated formula: C17 H16 B F4 I N4 O2
• SMILES: Ic1n(n[n+](c1c1ccc(N(=O)=O)cc1)C)C(c1ccccc1)C.[B](F)(F)(F)[F-]
• 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: 6.54 ± 0.0001 Å
• b: 19.8361 ± 0.0004 Å
• c: 15.2529 ± 0.0003 Å
• α: 90°
• β: 93.965 ± 0.002°
• γ: 90°
• Cell volume: 1973.99 ± 0.06 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No