Information card for entry 1553995

Structure parameters

• Formula: C10 H16 B F12 N O4
• Calculated formula: C10 H16 B F12 N O4
• SMILES: FC(F)(F)CO[B](OCC(F)(F)F)(OCC(F)(F)F)OCC(F)(F)F.[NH2+](C)C
• Title of publication: Dihydrogen bond intermediated alcoholysis of dimethylamine-borane in nonaqueous media.
• Authors of publication: Golub, Igor E.; Gulyaeva, Ekaterina S.; Filippov, Oleg A.; Dyadchenko, Victor P.; Belkova, Natalia V.; Epstein, Lina M.; Arkhipov, Dmitry E.; Shubina, Elena S.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2015
• Journal volume: 119
• Journal issue: 16
• Pages of publication: 3853 - 3868
• a: 9.4694 ± 0.0008 Å
• b: 13.2943 ± 0.0011 Å
• c: 14.0325 ± 0.0012 Å
• α: 90°
• β: 90.038 ± 0.002°
• γ: 90°
• Cell volume: 1766.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0875
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No