Information card for entry 1564266

Structure parameters

• Formula: C69 H56 Cl Cu N2 O2
• Calculated formula: C69 H56 Cl Cu N2 O2
• 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: 14.4801 ± 0.0007 Å
• b: 18.5079 ± 0.0009 Å
• c: 20.3673 ± 0.0011 Å
• α: 90°
• β: 91.94 ± 0.002°
• γ: 90°
• Cell volume: 5455.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No