Information card for entry 4304618

Structure parameters

• Formula: C80 H83 Fe N8 P
• Calculated formula: C80 H83 Fe N8 P
• SMILES: [Fe]123([N](c4c(N1c1ccc(cc1)C(C)(C)C)cccc4)(c1c(N2c2ccc(cc2)C(C)(C)C)cccc1)c1c(N3c2ccc(cc2)C(C)(C)C)cccc1)[N]#CC.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC.N#CC
• Title of publication: Synthesis, Characterization, and Reactivity of Iron Trisamidoamine Complexes That Undergo Both Metal- and Ligand-Centered Oxidative Transformations
• Authors of publication: Remle Çelenligil-Çetin; Patrina Paraskevopoulou; Rupam Dinda; Richard J. Staples; Ekkehard Sinn; Nigam P. Rath; Pericles Stavropoulos
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 1165 - 1172
• a: 10.6554 ± 0.0017 Å
• b: 23.765 ± 0.004 Å
• c: 28.125 ± 0.006 Å
• α: 90°
• β: 98.872 ± 0.008°
• γ: 90°
• Cell volume: 7037 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1463
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.2135
• Weighted residual factors for all reflections included in the refinement: 0.2434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No