Information card for entry 4304625

Structure parameters

• Formula: C60 H81 Cl Fe N5 O
• Calculated formula: C60 H81 Cl Fe N5 O
• SMILES: [Fe]123(Cl)N(c4c([N]1(c1c(N2c2c(N3c3ccc(cc3)C(C)(C)C)cccc2)cccc1)c1ccc(cc1)C(C)(C)C)cccc4)c1ccc(cc1)C(C)(C)C.[N+](CC)(CC)(CC)CC.O(CC)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: 10.483 ± 0.004 Å
• b: 17.586 ± 0.006 Å
• c: 29.606 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5458 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1706
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 0.674
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No