Information card for entry 1564271

Structure parameters

• Formula: C91 H83 Cu N2 O2
• Calculated formula: C91 H83 Cu N2 O2
• SMILES: [Cu](=C1N(C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)/C(=C/c1ccccc1)c1ccccc1.O1CCCC1.O1CCCC1
• Title of publication: Accelerating the Insertion Reactions of (NHC)Cu-H via Remote Ligand Functionalization
• Authors of publication: Speelman, Amy L.; Tran, Ba; Erickson, Jeremy D.; Vasiliu, Monica; Dixon, David A.; Bullock, R. Morris
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 23.946 ± 0.005 Å
• b: 12.861 ± 0.003 Å
• c: 24.517 ± 0.005 Å
• α: 90°
• β: 113.26 ± 0.03°
• γ: 90°
• Cell volume: 6937 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No