Information card for entry 4081781

Structure parameters

• Formula: C7 H12 Al B Cl6 N2
• Calculated formula: C7 H12 Al B Cl6 N2
• SMILES: [Al](Cl)(Cl)(Cl)[Cl-].[B](=C1N(C(=C(C)N1C)C)C)(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: 8.4085 ± 0.0007 Å
• b: 10.5204 ± 0.0008 Å
• c: 8.9419 ± 0.0008 Å
• α: 90°
• β: 93.717 ± 0.005°
• γ: 90°
• Cell volume: 789.34 ± 0.11 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1544
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No