Information card for entry 4067558

Structure parameters

• Formula: C32 H48 Fe O4 P2
• Calculated formula: C32 H48 Fe O4 P2
• SMILES: [c]12([p]3[c]4([c]5([c]1([Fe]16782345[c]2([p]8[c]7([c]6([c]12C)C)C(=O)C(C)(C)C)C(=O)C(C)(C)C)C)C)C(=O)C(C)(C)C)C(=O)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: 14.7385 ± 0.0002 Å
• b: 14.7385 ± 0.0002 Å
• c: 14.8789 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3232.04 ± 0.13 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1751
• Weighted residual factors for all reflections included in the refinement: 0.1875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No