Information card for entry 1566164

Structure parameters

• Chemical name: {2-[(2R)-1-Methylpyrrolidin-2-yl]-(1R)-ferrocenyl diphenylphosphine}
• Formula: C27 H28 Fe N P
• Calculated formula: C27 H28 Fe N P
• SMILES: [C@@H]1(CCCN1C)[c]12[c]3([cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)P(c1ccccc1)c1ccccc1
• Title of publication: The preparation of ferrocene-containing phosphinamine ligands possessing central and planar chirality and their application in palladium-catalysed allylic substitution
• Authors of publication: Meaney, Keith; Goddard, Richard; Bronger, Raymond P.J.; Guiry, Patrick J.
• Journal of publication: Tetrahedron
• Year of publication: 2021
• Journal volume: 90
• Pages of publication: 132088
• a: 8.9001 ± 0.0004 Å
• b: 14.5614 ± 0.0007 Å
• c: 17.2157 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2231.12 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No