Information card for entry 4064020

Structure parameters

• Formula: C12 H14 B F3 N2 O4 S
• Calculated formula: C12 H14 B F3 N2 O4 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.O([n+]1ccccc1)B1N(C=CC=C1)CC
• 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: 9.6415 ± 0.0013 Å
• b: 9.9617 ± 0.0014 Å
• c: 16.668 ± 0.002 Å
• α: 90°
• β: 96.612 ± 0.002°
• γ: 90°
• Cell volume: 1590.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0688
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No