Information card for entry 1564268

Structure parameters

• Formula: C138 H114 Cu2 N4 O4
• Calculated formula: C138 H114 Cu2 N4 O4
• 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: 26.815 ± 0.004 Å
• b: 27.671 ± 0.003 Å
• c: 29.647 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 21998 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No