Information card for entry 4068091

Structure parameters

• Formula: C27 H39 B N2
• Calculated formula: C27 H39 B N2
• SMILES: N1([C@H](c2c(cccc2)C)C(C)(C)C)C=CN([C@@H](C(C)(C)C)c2ccccc2C)C1=[BH3]
• Title of publication: Chiral N-Heterocyclic Carbene Borane Complexes: Synthesis and Structural Analysis
• Authors of publication: Banerjee, Dipshikha; Besnard, Céline; Kündig, E. Peter
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 2
• Pages of publication: 709
• a: 46.4335 ± 0.0019 Å
• b: 7.3273 ± 0.0002 Å
• c: 23.5143 ± 0.001 Å
• α: 90°
• β: 110.669 ± 0.003°
• γ: 90°
• Cell volume: 7485.4 ± 0.5 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No