Information card for entry 4115394

Structure parameters

• Common name: Tris(trifluoromethyl)_Borane_Carbonyl
• Formula: C4 B F9 O
• Calculated formula: C4 B F9 O
• SMILES: FC(F)(F)[B](C(F)(F)F)(C(F)(F)F)C#[O]
• Title of publication: Tris(trifluoromethyl)borane Carbonyl, (CF3)3BCO Synthesis, Physical, Chemical and Spectroscopic Properties, Gas Phase, and Solid State Structure
• Authors of publication: Maik Finze; Eduard Bernhardt; Annegret Terheiden; Michael Berkei; Helge Willner; Dines Christen; Heinz Oberhammer; Friedhelm Aubke
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 15385 - 15398
• a: 7.254 ± 0.001 Å
• b: 9.959 ± 0.002 Å
• c: 10.793 ± 0.002 Å
• α: 90°
• β: 91.18 ± 0.03°
• γ: 90°
• Cell volume: 779.5 ± 0.2 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.1651
• Residual factor for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections: 0.3937
• Weighted residual factors for significantly intense reflections: 0.3641
• Goodness-of-fit parameter for all reflections: 1.137
• Goodness-of-fit parameter for significantly intense reflections: 1.337
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No