Information card for entry 1576126

Structure parameters

• Formula: C21 H46 Fe O4 P4
• Calculated formula: C21 H46 Fe O4 P4
• Title of publication: Molecular-level insight into the multiple mechanistic pathways in iron-catalysed alkene dimerisation
• Authors of publication: Cockcroft, Joseph H. P.; Flook, Annabel; Boaler, Patrick J.; Nichol, Gary S.; Holt, Jarle; Smit, Joost; Garden, Jennifer A.; Thomas, Stephen P.
• Journal of publication: Chemical Science
• Year of publication: 2025
• a: 9.1847 ± 0.0001 Å
• b: 20.602 ± 0.0003 Å
• c: 14.6513 ± 0.0003 Å
• α: 90°
• β: 92.907 ± 0.002°
• γ: 90°
• Cell volume: 2768.8 ± 0.08 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No