Information card for entry 1564272

Structure parameters

• Formula: C76.5 H71 Cl4 Cu N2
• Calculated formula: C76.49 H71 Cl4 Cu N2
• 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: 16.2428 ± 0.0015 Å
• b: 11.069 ± 0.001 Å
• c: 37.635 ± 0.004 Å
• α: 90°
• β: 90.687 ± 0.003°
• γ: 90°
• Cell volume: 6766 ± 1.1 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: 0.063
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1589
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No