Information card for entry 4067557

Structure parameters

• Formula: C22 H31 Fe O4 P
• Calculated formula: C22 H31 Fe O4 P
• SMILES: [Fe]12345678([C]9(=[C]1([C]2(=[C]3(P89)C(=O)OCC)C)C)C(=O)OCC)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C
• Title of publication: Synthesis of 2,5-Difunctional Phosphaferrocenes
• Authors of publication: Escobar, Aholibama; Mathey, François
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 4
• Pages of publication: 1053
• a: 6.8549 ± 0.0005 Å
• b: 11.1429 ± 0.0006 Å
• c: 28.2174 ± 0.0018 Å
• α: 90°
• β: 90.715 ± 0.002°
• γ: 90°
• Cell volume: 2155.2 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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: 0.045
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No