Information card for entry 4330928

Structure parameters

• Formula: C62 H100 Fe2 O2
• Calculated formula: C62 H100 Fe2 O2
• SMILES: [c]12([c]3([cH]4[c]5([cH]1[Fe]12345[O](c2cc(cc(c2)C(C)(C)C)C(C)(C)C)[Fe]2345([c]6([c]2([cH]3[c]4([cH]56)C(C)(C)C)C(C)(C)C)C(C)(C)C)[O]1c1cc(cc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Reactivity Studies on [Cp'FeI]2: Monomeric Amido, Phenoxo, and Alkyl Complexes
• Authors of publication: Marc D. Walter; Peter S. White
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 11860 - 11872
• a: 11.1695 ± 0.0005 Å
• b: 14.3936 ± 0.0006 Å
• c: 19.9752 ± 0.0008 Å
• α: 90°
• β: 93.772 ± 0.001°
• γ: 90°
• Cell volume: 3204.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0708
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No