Information card for entry 4084604

Structure parameters

• Formula: C22 H31 Fe O4 P
• Calculated formula: C22 H31 Fe O4 P
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)OP(=O)(OC1CCCCC1)OC1CCCCC1
• Title of publication: Planar Chirality from the Chiral Pool: Diastereoselective Anionic Phospho-Fries Rearrangements at Ferrocene
• Authors of publication: Korb, Marcus; Lang, Heinrich
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 22
• Pages of publication: 6643
• a: 12.4882 ± 0.0012 Å
• b: 18.1115 ± 0.0014 Å
• c: 9.7751 ± 0.0009 Å
• α: 90°
• β: 111.679 ± 0.011°
• γ: 90°
• Cell volume: 2054.5 ± 0.4 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0982
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.2037
• Weighted residual factors for all reflections included in the refinement: 0.2208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No