Information card for entry 4519296

Structure parameters

• Formula: C42 H42 N2 Ni O5 P2 S
• Calculated formula: C42 H42 N2 Ni O5 P2 S
• SMILES: [Ni]1([P@]2(c3c([P]1(c1ccccc1)c1ccccc1)cccc3)[C@]1(O[C@@]3(O[C@@](O[C@]2(C3)C)(C1)C)C)C)(NS(=O)(=O)c1cc(ccc1)C#N)c1c(cccc1)C.[Ni]1([P@@]2(c3c([P]1(c1ccccc1)c1ccccc1)cccc3)[C@@]1(O[C@]3(O[C@](O[C@@]2(C3)C)(C1)C)C)C)(NS(=O)(=O)c1cc(ccc1)C#N)c1c(cccc1)C
• 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: 11.9758 ± 0.0004 Å
• b: 27.1961 ± 0.0009 Å
• c: 12.687 ± 0.0004 Å
• α: 90°
• β: 107.865 ± 0.002°
• γ: 90°
• Cell volume: 3932.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No