Information card for entry 4022290

Structure parameters

• Formula: C28 H23 Fe O2 P
• Calculated formula: C28 H23 Fe O2 P
• SMILES: [Fe]12345678([c]9([c]4([cH]3[cH]2[cH]19)c1c(O)cccc1)P(=O)(c1ccccc1)c1ccccc1)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Modular Approach to Novel Chiral Aryl-Ferrocenyl Phosphines by Suzuki Cross-Coupling
• Authors of publication: Jakob F. Jensen; Inger Søtofte; Henning O. Sørensen; Mogens Johannsen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 1258 - 1265
• a: 9.009 ± 0.002 Å
• b: 12.086 ± 0.002 Å
• c: 9.979 ± 0.002 Å
• α: 90°
• β: 92.45 ± 0.03°
• γ: 90°
• Cell volume: 1085.5 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for all reflections: 0.0935
• Weighted residual factors for significantly intense reflections: 0.0897
• Goodness-of-fit parameter for all reflections: 1.043
• Goodness-of-fit parameter for significantly intense reflections: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No