Information card for entry 4036354

Structure parameters

• Formula: C23 H26 Cl Cu N2
• Calculated formula: C23 H26 Cl Cu N2
• SMILES: [Cu](Cl)=C1N([C@@H]2[C@H](N1C(C)C)C1c3ccccc3C2c2c1cccc2)C(C)C
• Title of publication: A Bicyclic N-Heterocyclic Carbene as a Bulky but Accessible Ligand: Application to the Copper-Catalyzed Borylations of Aryl Halides.
• Authors of publication: Ando, Shin; Matsunaga, Hirofumi; Ishizuka, Tadao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 19
• Pages of publication: 9671 - 9681
• a: 9.6831 ± 0.0003 Å
• b: 14.5775 ± 0.0005 Å
• c: 14.0503 ± 0.0004 Å
• α: 90°
• β: 93.9397 ± 0.0008°
• γ: 90°
• Cell volume: 1978.59 ± 0.11 ų
• Cell temperature: 98 K
• Ambient diffraction temperature: 98 K
• Number of distinct elements: 5
• 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: 0.0695
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1864
• Weighted residual factors for all reflections included in the refinement: 0.1869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No