Information card for entry 4084175

Structure parameters

• Formula: C17 H24 Al B Cl4 N2 O2
• Calculated formula: C17 H24 Al B Cl4 N2 O2
• SMILES: [Al](Cl)(Cl)(Cl)[Cl-].B1(Oc2c(cccc2)O1)c1n(c(c(C)[n+]1C(C)C)C)C(C)C
• Title of publication: Synthesis of N-Heterocyclic Carbene Stabilized Catecholatoborenium Cations by Ligand Substitution
• Authors of publication: Do, Dinh Cao Huan; Muthaiah, Senthilkumar; Ganguly, Rakesh; Vidović, Dragoslav
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 16
• Pages of publication: 4165
• a: 10.147 ± 0.003 Å
• b: 14.347 ± 0.004 Å
• c: 15.383 ± 0.005 Å
• α: 90°
• β: 93.387 ± 0.012°
• γ: 90°
• Cell volume: 2235.5 ± 1.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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: 0.0538
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No