Information card for entry 4134986

Structure parameters

• Formula: C63 H78 F3 N6 O4 P S
• Calculated formula: C63 H78 F3 N6 O4 P S
• Title of publication: Oxophosphonium-Alkyne Cycloaddition Reactions: Reversible Formation of 1,2-Oxaphosphetes and Six-membered Phosphorus Heterocycles.
• Authors of publication: Löwe, Pawel; Feldt, Milica; Wünsche, Marius A; Wilm, Lukas F. B.; Dielmann, Fabian
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 21
• Pages of publication: 9818 - 9826
• a: 12.2651 ± 0.0007 Å
• b: 21.5126 ± 0.0012 Å
• c: 23.1911 ± 0.0013 Å
• α: 102.299 ± 0.002°
• β: 91.505 ± 0.002°
• γ: 90.837 ± 0.002°
• Cell volume: 5975.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0958
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.1954
• Weighted residual factors for all reflections included in the refinement: 0.2043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No