Information card for entry 4084607

Structure parameters

• Formula: C31 H45 Fe O4 P
• Calculated formula: C31 H45 Fe O4 P
• SMILES: [c]12([c]3([cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)OC)P(=O)(O[C@H]1C([C@H]2CC[C@@]1(C2)C)(C)C)O[C@H]1C([C@H]2CC[C@@]1(C2)C)(C)C
• 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: 7.7485 ± 0.0002 Å
• b: 10.6896 ± 0.0003 Å
• c: 34.4462 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2853.12 ± 0.14 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 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: 0.0308
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No