Information card for entry 7120845

Structure parameters

• Formula: C25 H46 Ni O P2
• Calculated formula: C25 H46 Ni O P2
• SMILES: [Ni]12([P](CC[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)OC2c1ccccc1
• Title of publication: Oxaziridine cleavage with a low-valent nickel complex: competing C‒O and C‒N fragmentation from oxazanickela(ii)cyclobutanes
• Authors of publication: Desnoyer, Addison N.; Chiu, Weiling; Cheung, Candy; Patrick, Brian O.; Love, Jennifer A.
• Journal of publication: Chemical Communications
• Year of publication: 2017
• a: 15.728 ± 0.003 Å
• b: 20.763 ± 0.004 Å
• c: 16.376 ± 0.003 Å
• α: 90°
• β: 96.899 ± 0.004°
• γ: 90°
• Cell volume: 5309 ± 1.7 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0464
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No