Information card for entry 4084190

Structure parameters

• Chemical name: (dimethylsulfoniomethyl)-acetonitrile-10-borabicyclo(3.3.1)nonane trifluoromethylsulfonate
• Formula: C14 H25 B F3 N O3 S2
• Calculated formula: C14 H25 B F3 N O3 S2
• SMILES: C12CCCC(CCC1)[B]2(C[S+](C)C)[N]#CC.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: A Novel Boron Heterocycle Comprised of an Inner Boronium/Borate Adduct
• Authors of publication: Seidel, Günter; Fürstner, Alois
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 16
• Pages of publication: 4336
• a: 7.946 ± 0.0002 Å
• b: 18.1784 ± 0.0004 Å
• c: 12.8844 ± 0.0003 Å
• α: 90°
• β: 103.281 ± 0.001°
• γ: 90°
• Cell volume: 1811.32 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.0406
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No