Information card for entry 4334549

Structure parameters

• Formula: C55 H66 Fe2 N4 P3
• Calculated formula: C55 H66 Fe2 N4 P3
• SMILES: [Fe]123([Fe](N(C(C)C)[P]1(c1ccccc1)c1ccccc1)(N(C(C)C)[P]2(c1ccccc1)c1ccccc1)N(C(C)C)[P]3(c1ccccc1)c1ccccc1)=NC12CC3CC(CC(C1)C3)C2
• Title of publication: Metal-Metal Interactions in C3-Symmetric Diiron Imido Complexes Linked by Phosphinoamide Ligands
• Authors of publication: Subramaniam Kuppuswamy; Tamara M. Powers; Bruce M. Johnson; Mark W. Bezpalko; Carl K. Brozek; Bruce M. Foxman; Louise A. Berben; Christine M. Thomas
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 4802 - 4811
• a: 11.4641 ± 0.0006 Å
• b: 20.213 ± 0.001 Å
• c: 21.6833 ± 0.0011 Å
• α: 90°
• β: 92.914 ± 0.002°
• γ: 90°
• Cell volume: 5018 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.052
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for all reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9523
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No