Information card for entry 4334207

Structure parameters

• Common name: Fe(ditox)3(ACN)_K(15C5)2
• Formula: C52 H105 Fe K N O13
• Calculated formula: C52 H103 Fe K N O13
• SMILES: [Fe](OC(C)(C(C)(C)C)C(C)(C)C)(OC(C)(C(C)(C)C)C(C)(C)C)(OC(C)(C(C)(C)C)C(C)(C)C)CC#N.[K]12345678([O]9CC[O]1CC[O]2CC[O]3CC[O]4CC9)[O]1CC[O]5CC[O]6CC[O]7CC[O]8CC1
• Title of publication: Iron in a Trigonal Tris(alkoxide) Ligand Environment
• Authors of publication: Matthew B. Chambers; Stanislav Groysman; Dino Villagrán; Daniel G. Nocera
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 3159 - 3169
• a: 20.2143 ± 0.001 Å
• b: 15.1166 ± 0.0007 Å
• c: 20.8828 ± 0.001 Å
• α: 90°
• β: 113.692 ± 0.001°
• γ: 90°
• Cell volume: 5843.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0557
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No