Information card for entry 1564267

Structure parameters

• Formula: C82 H77 Cu N2
• Calculated formula: C82 H77 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: 16.4302 ± 0.0008 Å
• b: 18.0856 ± 0.0008 Å
• c: 21.8382 ± 0.001 Å
• α: 90°
• β: 99.399 ± 0.002°
• γ: 90°
• Cell volume: 6402.1 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No