Information card for entry 1567779

Structure parameters

• Formula: C11 H14 Cl Fe O2 P
• Calculated formula: C11 H14 Cl Fe O2 P
• SMILES: [O]#C[Fe]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(P(Cl)C(C)(C)C)C#[O]
• Title of publication: Synthesis of phosphiranes <i>via</i> organoiron-catalyzed phosphinidene transfer to electron-deficient olefins.
• Authors of publication: Xin, Tiansi; Geeson, Michael B.; Zhu, Hui; Qu, Zheng-Wang; Grimme, Stefan; Cummins, Christopher C.
• Journal of publication: Chemical science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 43
• Pages of publication: 12696 - 12702
• a: 12.2903 ± 0.0003 Å
• b: 13.3012 ± 0.0003 Å
• c: 15.6001 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2550.24 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0257
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections included in the refinement: 0.0513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No