Information card for entry 7713265

Structure parameters

• Formula: C20 H35 F4 N
• Calculated formula: C20 H35 F4 N
• SMILES: [N+]1(=CC(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(C)C.F[H][F-]([H]F)[H]F
• Title of publication: From cyclic (alkyl)(amino)carbene (CAAC) precursors to fluorinating reagents. Experimental and theoretical study.
• Authors of publication: Gruden, Evelin; Prinčič, Griša Grigorij; Hočevar, Jan; Iskra, Jernej; Kvíčala, Jaroslav; Tavčar, Gašper
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• a: 10.4339 ± 0.0003 Å
• b: 14.8964 ± 0.0005 Å
• c: 14.3883 ± 0.0005 Å
• α: 90°
• β: 100.056 ± 0.003°
• γ: 90°
• Cell volume: 2201.98 ± 0.13 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0671
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No