Information card for entry 1567780

Structure parameters

• Formula: C15 H20 Cl Fe O4 P
• Calculated formula: C15 H20 Cl Fe O4 P
• SMILES: Cl[P@]1([Fe]2345([cH]6[cH]2[cH]5[cH]4[cH]36)(C(=O)[C@H](C1)C(=O)OC)C#[O])C(C)(C)C.Cl[P@@]1([Fe]2345([cH]6[cH]2[cH]5[cH]4[cH]36)(C(=O)[C@@H](C1)C(=O)OC)C#[O])C(C)(C)C
• 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: 8.0716 ± 0.0002 Å
• b: 22.6406 ± 0.0005 Å
• c: 9.6109 ± 0.0002 Å
• α: 90°
• β: 107.934 ± 0.001°
• γ: 90°
• Cell volume: 1671.01 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0221
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No