Information card for entry 4334200

Structure parameters

• Common name: Fe(Ditox)3K(15C5)2
• Formula: C50 H103 Fe K O13
• Calculated formula: C50 H103 Fe K 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.[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: 11.381 ± 0.003 Å
• b: 17.218 ± 0.005 Å
• c: 29.19 ± 0.009 Å
• α: 90°
• β: 91.295 ± 0.005°
• γ: 90°
• Cell volume: 5719 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0644
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No