Information card for entry 4519297

Structure parameters

• Formula: C48 H51 N Ni O5 P2 S
• Calculated formula: C48 H51 N Ni O5 P2 S
• Title of publication: Identification of a Nitrenoid Reductive Elimination Pathway in Nickel-Catalyzed C–N Cross-Coupling
• Authors of publication: Simon, Connor M.; Dudra, Samantha L.; McGuire, Ryan T.; Ferguson, Michael J.; Johnson, Erin R.; Stradiotto, Mark
• Journal of publication: ACS Catalysis
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 1475 - 1480
• a: 10.7191 ± 0.0003 Å
• b: 12.009 ± 0.0004 Å
• c: 18.2064 ± 0.0006 Å
• α: 82.6614 ± 0.0012°
• β: 76.5673 ± 0.0011°
• γ: 71.5732 ± 0.001°
• Cell volume: 2158.89 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No