Information card for entry 4328249

Structure parameters

• Formula: C64 H78 Cu2 Fe N4 O P4
• Calculated formula: C64 H78 Cu2 Fe N4 O P4
• SMILES: [Cu]123[Cu](N(C(C)C)[P]1(c1ccccc1)c1ccccc1)[P](N([Fe](N(C(C)C)[P]2(c1ccccc1)c1ccccc1)N(C(C)C)[P]3(c1ccccc1)c1ccccc1)C(C)C)(c1ccccc1)c1ccccc1.O(CC)CC
• Title of publication: Synthesis and Structural Characterization of High Spin M/Cu (M = Mn, Fe) Heterobimetallic and Fe/Cu2 Trimetallic Phosphinoamides
• Authors of publication: Subramaniam Kuppuswamy; Benjamin G. Cooper; Mark W. Bezpalko; Bruce M. Foxman; Tamara M. Powers; Christine M. Thomas
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 1866 - 1873
• a: 18.0727 ± 0.0007 Å
• b: 12.9863 ± 0.0005 Å
• c: 26.6258 ± 0.0011 Å
• α: 90°
• β: 101.735 ± 0.002°
• γ: 90°
• Cell volume: 6118.4 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• 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: 0.0441
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for all reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0207
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No