Information card for entry 4334201

Structure parameters

• Common name: Fe(ditox)3(ONMe3)
• Formula: C33 H72 Fe N O4
• Calculated formula: C33 H72 Fe N O4
• SMILES: [Fe]([O]=N(C)(C)C)(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
• 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: 9.9319 ± 0.0012 Å
• b: 19.091 ± 0.002 Å
• c: 18.937 ± 0.002 Å
• α: 90°
• β: 100.376 ± 0.002°
• γ: 90°
• Cell volume: 3531.9 ± 0.7 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: 0.0568
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No