Information card for entry 4084906

Structure parameters

• Formula: C49 H47 Fe P3
• Calculated formula: C49 H47 Fe P3
• SMILES: [Fe]12345([P](CC(C[P]1(c1ccccc1)c1ccccc1)(C[P]2(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)[CH]1=[CH]3[CH]4=[CH]5C=CC=C1
• Title of publication: A New Spin on Cyclooctatetraene (COT) Redox Activity: Low-Spin Iron(I) Complexes That Exhibit Antiferromagnetic Coupling to a Singly Reduced η4-COT Ligand
• Authors of publication: Mukhopadhyay, Tufan K.; Flores, Marco; Feller, Russell K.; Scott, Brian L.; Taylor, R. Dean; Paz-Pasternak, Moshe; Henson, Neil J.; Rein, Francisca N.; Smythe, Nathan C.; Trovitch, Ryan J.; Gordon, John C.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 24
• Pages of publication: 7101
• a: 18.839 ± 0.002 Å
• b: 10.8349 ± 0.0012 Å
• c: 18.785 ± 0.002 Å
• α: 90°
• β: 97.296 ± 0.001°
• γ: 90°
• Cell volume: 3803.3 ± 0.7 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 4
• 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: 0.0656
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No