Information card for entry 4329850

Structure parameters

• Formula: C50 H87 Cl Fe2 N3 P3
• Calculated formula: C50 H87 Cl Fe2 N3 P3
• SMILES: [Fe]123[Fe](Cl)([P](N1c1c(C)cc(C)cc1C)(C(C)C)C(C)C)([P](N2c1c(C)cc(C)cc1C)(C(C)C)C(C)C)[P](N3c1c(C)cc(C)cc1C)(C(C)C)C(C)C.CCCCC
• Title of publication: Utilization of Phosphinoamide Ligands in Homobimetallic Fe and Mn Complexes: The Effect of Disparate Coordination Environments on Metal-Metal Interactions and Magnetic and Redox Properties
• Authors of publication: Subramaniam Kuppuswamy; Mark W. Bezpalko; Tamara M. Powers; Mark M. Turnbull; Bruce M. Foxman; Christine M. Thomas
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 8225 - 8240
• a: 12.3024 ± 0.0004 Å
• b: 14.458 ± 0.0004 Å
• c: 16.5435 ± 0.0005 Å
• α: 101.105 ± 0.002°
• β: 91.933 ± 0.002°
• γ: 112.297 ± 0.001°
• Cell volume: 2653.02 ± 0.14 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections: 0.1198
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9737
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No