Information card for entry 1545735

Structure parameters

• Formula: C38 H58 Fe2 O4
• Calculated formula: C38 H58 Fe2 O4
• SMILES: [Fe]123456([Fe]789%10([c]%11([c]7([cH]8[c]9([cH]%10%11)C(C)(C)C)C(C)(C)C)C(C)(C)C)(C5=O)(C6=O)C#[O])([c]5([cH]4[c]3([cH]2[c]15C(C)(C)C)C(C)(C)C)C(C)(C)C)C#[O]
• Title of publication: Reactivity studies on [Cp′Fe(μ-I)]2: nitrido-, sulfido- and diselenide iron complexes derived from pseudohalide activation
• Authors of publication: Reiners, Matthias; Maekawa, Miyuki; Daniliuc, Constantin G.; Freytag, Matthias; Jones, Peter G.; White, Peter S.; Hohenberger, Johannes; Sutter, Jörg; Meyer, Karsten; Maron, Laurent; Walter, Marc D.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 11.0245 ± 0.0007 Å
• b: 12.0149 ± 0.0007 Å
• c: 14.7311 ± 0.0008 Å
• α: 93.174 ± 0.005°
• β: 91.734 ± 0.005°
• γ: 113.619 ± 0.006°
• Cell volume: 1782.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No