Information card for entry 4087160

Structure parameters

• Formula: C64 H62 Fe N2 P4
• Calculated formula: C64 H62 Fe N2 P4
• SMILES: [Fe]123([P](N[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([P](N[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[CH2]=[CH2]3.c1ccccc1C.c1ccccc1C
• Title of publication: Straightforward Access to Stable, 16-Valence-Electron Phosphine-Stabilized Fe0 Olefin Complexes and Their Reactivity
• Authors of publication: Burcher, Benjamin; Sanders, Kevin J.; Benda, Ladislav; Pintacuda, Guido; Jeanneau, Erwann; Danopoulos, Andreas A.; Braunstein, Pierre; Olivier-Bourbigou, Hélène; Breuil, Pierre-Alain R.
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 3
• Pages of publication: 605
• a: 11.2192 ± 0.0003 Å
• b: 14.5626 ± 0.0004 Å
• c: 17.5759 ± 0.0003 Å
• α: 70.958 ± 0.002°
• β: 81.77 ± 0.002°
• γ: 89.191 ± 0.002°
• Cell volume: 2684.85 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections: 0.1103
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9872
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No