Information card for entry 1552086

Structure parameters

• Chemical name: CholestCAACCuCl
• Formula: C46 H74 Cl Cu N2
• Calculated formula: C46 H74 Cl Cu N2
• SMILES: [Cu](Cl)=C1N(C(C[C@@]21CC[C@@]1([C@H]3CC[C@@]4([C@H](CC[C@H]4[C@@H]3CC[C@H]1C2)[C@@H](CCCC(C)C)C)C)C)(C)C)c1c(cccc1C(C)C)C(C)C.N#CC
• Title of publication: The debut of chiral cyclic (alkyl)(amino)carbenes (CAACs) in enantioselective catalysis
• Authors of publication: Pichon, Delphine; Soleilhavoup, Michele; Morvan, Jennifer; Junor, Glen P.; Vives, Thomas; Crévisy, Christophe; Lavallo, Vincent; Campagne, Jean-Marc; Mauduit, Marc; Jazzar, Rodolphe; Bertrand, Guy
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 10.249 ± 0.0013 Å
• b: 12.0899 ± 0.0015 Å
• c: 17.74 ± 0.002 Å
• α: 90°
• β: 91.269 ± 0.002°
• γ: 90°
• Cell volume: 2197.6 ± 0.5 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No