Information card for entry 4081780

Structure parameters

• Formula: C27 H36 B Cl3 N2
• Calculated formula: C27 H36 B Cl3 N2
• SMILES: [B](=C1N(C=CN1c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C)(Cl)(Cl)Cl
• 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: 15.8598 ± 0.0012 Å
• b: 19.3559 ± 0.0014 Å
• c: 19.1798 ± 0.0013 Å
• α: 90°
• β: 111.568 ± 0.002°
• γ: 90°
• Cell volume: 5475.6 ± 0.7 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• 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: 0.0775
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No