Information card for entry 1576124

Structure parameters

• Formula: C116.5 H126 Fe2 P8
• Calculated formula: C116.5 H126 Fe2 P8
• 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: 11.0746 ± 0.0009 Å
• b: 20.0081 ± 0.0017 Å
• c: 22.2287 ± 0.0019 Å
• α: 88.129 ± 0.003°
• β: 86.55 ± 0.003°
• γ: 87.443 ± 0.003°
• Cell volume: 4909.4 ± 0.7 ų
• Cell temperature: 100.1 K
• Ambient diffraction temperature: 100.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No