Information card for entry 4334550

Structure parameters

• Formula: C54 H62 Fe2 N4 P3
• Calculated formula: C54 H62 Fe2 N4 P3
• SMILES: [Fe]123[Fe]([P](N1C(C)C)(c1ccccc1)c1ccccc1)([P](N2C(C)C)(c1ccccc1)c1ccccc1)([P](N3C(C)C)(c1ccccc1)c1ccccc1)=Nc1c(cc(cc1C)C)C
• 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: 15.576 ± 0.0009 Å
• b: 18.7595 ± 0.0009 Å
• c: 17.0026 ± 0.0009 Å
• α: 90°
• β: 91.353 ± 0.003°
• γ: 90°
• Cell volume: 4966.7 ± 0.5 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: 0.0832
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No