Information card for entry 1545733

Structure parameters

• Formula: C20 H29 Fe N O3
• Calculated formula: C20 H29 Fe N O3
• SMILES: [Fe]1234(N=C=O)([c]5([c]1([cH]2[c]3([cH]45)C(C)(C)C)C(C)(C)C)C(C)(C)C)(C#[O])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: 15.0303 ± 0.0003 Å
• b: 10.4122 ± 0.0002 Å
• c: 12.7073 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1988.67 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No