Information card for entry 4081784

Structure parameters

• Formula: C28 H36 B Cl2 F3 N2 O3 S
• Calculated formula: C28 H36 B Cl2 F3 N2 O3 S
• SMILES: [B](=C1N(C=CN1c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C)(Cl)(Cl)OS(=O)(=O)C(F)(F)F
• Title of publication: Counterion Dependence on the Synthetic Viability of NHC-stabilized Dichloroborenium Cations
• Authors of publication: Muthaiah, Senthilkumar; Do, Dinh Cao Huan; Ganguly, Rakesh; Vidović, Dragoslav
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 22
• Pages of publication: 6718
• a: 11.9884 ± 0.0011 Å
• b: 14.8209 ± 0.001 Å
• c: 17.7742 ± 0.0015 Å
• α: 90°
• β: 105.979 ± 0.003°
• γ: 90°
• Cell volume: 3036.1 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 8
• 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: 0.0854
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No