Information card for entry 4069829

Structure parameters

• Formula: C22 H20 Fe O3 P2
• Calculated formula: C22 H19.9 Fe O3 P2
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[c]3([P@H](=O)c1ccccc1)[cH]49)[c]1([cH]5[cH]6[cH]7[cH]81)[P@H](=O)c1ccccc1.O.[Fe]12345678([cH]9[cH]1[cH]2[c]3([P@@H](=O)c1ccccc1)[cH]49)[c]1([cH]5[cH]6[cH]7[cH]81)[P@@H](=O)c1ccccc1.O
• Title of publication: Application of Tautomerism of Ferrocenyl Secondary Phosphine Oxides in Suzuki−Miyaura Cross-Coupling Reactions
• Authors of publication: Jung, Lin-Ying; Tsai, Shih-Hung; Hong, Fung-E
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 20
• Pages of publication: 6044
• a: 15.6895 ± 0.0012 Å
• b: 5.9404 ± 0.0005 Å
• c: 22.0284 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2053.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No