Information card for entry 4128904

Structure parameters

• Formula: C19 H22 B F4 Fe O2 P
• Calculated formula: C19 H22 B F4 Fe O2 P
• SMILES: [Fe]1234([P@]5(C(C)(C)C)C[C@@H]5c5ccccc5)([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[O])C#[O].[B](F)(F)(F)[F-].[Fe]1234([P@@]5(C(C)(C)C)C[C@H]5c5ccccc5)([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[O])C#[O].[B](F)(F)(F)[F-]
• Title of publication: Organoiron- and Fluoride-Catalyzed Phosphinidene Transfer to Styrenic Olefins in a Stereoselective Synthesis of Unprotected Phosphiranes.
• Authors of publication: Geeson, Michael B.; Transue, Wesley J.; Cummins, Christopher C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 34
• Pages of publication: 13336 - 13340
• a: 13.826 ± 0.0009 Å
• b: 16.6549 ± 0.0009 Å
• c: 17.2897 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3981.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No