Information card for entry 4032169

Structure parameters

• Formula: C27 H30 Cl Cu N2
• Calculated formula: C27 H30 Cl Cu N2
• SMILES: [Cu](Cl)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)[C@H](C)c1cccc2ccccc12
• Title of publication: Readily Accessible Unsymmetrical Unsaturated 2,6-Diisopropylphenyl N-Heterocyclic Carbene Ligands. Applications in Enantioselective Catalysis.
• Authors of publication: Tarrieu, Robert; Dumas, Adrien; Thongpaen, Jompol; Vives, Thomas; Roisnel, Thierry; Dorcet, Vincent; Crévisy, Christophe; Baslé, Olivier; Mauduit, Marc
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 4
• Pages of publication: 1880 - 1887
• a: 15.1197 ± 0.0009 Å
• b: 17.6938 ± 0.0011 Å
• c: 28.1469 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7530 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.1634
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No