Information card for entry 4024594

Structure parameters

• Formula: C39 H31 B F4 N2
• Calculated formula: C39 H31 B F4 N2
• SMILES: [N+]1(=CN([C@H]([C@@H]1c1ccccc1)c1ccccc1)c1ccccc1c1ccccc1)c1ccccc1c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: Monodentate Non-C2-symmetric Chiral N-Heterocyclic Carbene Complexes for Enantioselective Synthesis. Cu-Catalyzed Conjugate Additions of Aryl- and Alkenylsilylfluorides to Cyclic Enones
• Authors of publication: Kang-sang Lee; Amir H. Hoveyda
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 4455 - 4462
• a: 12.8839 ± 0.001 Å
• b: 12.8839 ± 0.001 Å
• c: 37.34 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6198.3 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No