Information card for entry 4068094

Structure parameters

• Formula: C39 H47 B N2 O2
• Calculated formula: C39 H47 B N2 O2
• SMILES: O(c1c(cc(c2ccccc2)cc1)[C@@H]([n+]1c(n(cc1)[C@@H](C(C)(C)C)c1c(OC)ccc(c2ccccc2)c1)[BH3])C(C)(C)C)C
• 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: 7.4531 ± 0.0006 Å
• b: 17.8577 ± 0.0005 Å
• c: 26.03 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3464.5 ± 0.4 ų
• Cell temperature: 180.15 K
• Ambient diffraction temperature: 180.15 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No