Information card for entry 4084905

Structure parameters

• Formula: C49 H49 Fe P3
• Calculated formula: C49 H49 Fe P3
• SMILES: [Fe]12345([P](CC[P]1(CC[P]2(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[CH]1=[CH]3[CH]4=[CH]5C=CC=C1.c1(ccccc1)C
• 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: 12.8369 ± 0.0013 Å
• b: 21.47 ± 0.002 Å
• c: 15.3475 ± 0.0015 Å
• α: 90°
• β: 107.542 ± 0.001°
• γ: 90°
• Cell volume: 4033.2 ± 0.7 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• 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: 0.0357
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No