Information card for entry 4069831

Structure parameters

• Formula: C14 H19 Fe O P
• Calculated formula: C14 H19 Fe O P
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[c]79P(=O)C(C)(C)C)[cH]1[cH]8[cH]6[cH]5[cH]41
• 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: 5.9833 ± 0.0012 Å
• b: 10.122 ± 0.002 Å
• c: 22.51 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1363.3 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0352
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No