Information card for entry 1565926

Structure parameters

• Formula: C50 H59 Ni O9 P2
• Calculated formula: C50 H59 Ni O9 P2
• Title of publication: A C-to-O atom-swapping reaction sequence enabled by Ni-catalyzed decarbonylation of lactones
• Authors of publication: Luu, Quang H.; Li, Junqi
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 1095 - 1100
• a: 12.239 ± 0.004 Å
• b: 20.228 ± 0.003 Å
• c: 19.483 ± 0.002 Å
• α: 90°
• β: 99.971 ± 0.01°
• γ: 90°
• Cell volume: 4750.6 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1787
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No