Information card for entry 1564269

Structure parameters

• Formula: C72 H62 Cl3 Cu N2
• Calculated formula: C72 H62 Cl3 Cu N2
• SMILES: [Cu](Cl)=C1N(C=CN1c1c(C(c2ccccc2)c2ccccc2)cc(CC)cc1C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)CC)C(c1ccccc1)c1ccccc1.ClCCl
• 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: 12.925 ± 0.0011 Å
• b: 18.7591 ± 0.0016 Å
• c: 24.014 ± 0.0019 Å
• α: 90°
• β: 91.726 ± 0.004°
• γ: 90°
• Cell volume: 5819.8 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0958
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.218
• Weighted residual factors for all reflections included in the refinement: 0.2297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No