Information card for entry 7120002

Structure parameters

• Common name: NHB-CF2H
• Chemical name: 2-(difluoromethyl)-1,3-bis(2,6-diisopropylphenyl)-2,3-dihydro-1H-1,3,2-diazaborole
• Formula: C27 H37 B F2 N2
• Calculated formula: C27 H37 B F2 N2
• SMILES: FC(F)B1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C
• Title of publication: Stable (sila)difluoromethylboranes via C–F activation of fluoroform derivatives
• Authors of publication: Ito, Shigekazu; Kato, Naoto; Mikami, Koichi
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 19.382 ± 0.003 Å
• b: 14.196 ± 0.0015 Å
• c: 19.505 ± 0.002 Å
• α: 90°
• β: 103.166 ± 0.003°
• γ: 90°
• Cell volume: 5225.7 ± 1.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1734
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.1728
• Weighted residual factors for all reflections included in the refinement: 0.2159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No