Information card for entry 4304624

Structure parameters

• Formula: C66 H95.5 Cl Fe N6 O0.5
• Calculated formula: C66 H95.5 Cl Fe N6 O0.5
• SMILES: [Fe]123(Cl)N(c4c(N1c1c([N]2(c2c(N3c3ccc(cc3)C(C)(C)C)cccc2)c2ccc(cc2)C(C)(C)C)cccc1)cccc4)c1ccc(cc1)C(C)(C)C.[N+](CC)(CC)(CC)CC.[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: 10.804 ± 0.006 Å
• b: 31.363 ± 0.018 Å
• c: 20.186 ± 0.008 Å
• α: 90°
• β: 94.522 ± 0.013°
• γ: 90°
• Cell volume: 6819 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2233
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.2053
• Weighted residual factors for all reflections included in the refinement: 0.2507
• Goodness-of-fit parameter for all reflections included in the refinement: 0.832
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No