Information card for entry 4064018

Structure parameters

• Formula: C10 H18 B F3 N O3 P S
• Calculated formula: C10 H18 B F3 N O3 P S
• SMILES: [P+](B1C=CC=CN1CC)(C)(C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Cationic 1,2-Azaborine Adducts of Trimethylphosphine, Triphenylphosphine oxide, and Pyridine-N-oxide.
• Authors of publication: Marwitz, Adam J. V.; Jenkins, Jesse T.; Zakharov, Lev N.; Liu, Shih-Yuan
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 1
• Pages of publication: 52 - 54
• a: 8.3208 ± 0.0013 Å
• b: 8.759 ± 0.0013 Å
• c: 11.6164 ± 0.0017 Å
• α: 108.031 ± 0.002°
• β: 106.341 ± 0.002°
• γ: 90.357 ± 0.002°
• Cell volume: 768.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No