Information card for entry 1545731

Structure parameters

• Formula: C44 H56 Fe N4
• Calculated formula: C44 H56 Fe N4
• SMILES: [Fe]1234(N=C=Nc5c(cccc5C)C)([c]5([c]1([cH]2[c]3([cH]45)C(C)(C)C)C(C)(C)C)C(C)(C)C)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C
• 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: 11.35137 ± 0.0001 Å
• b: 23.7261 ± 0.0002 Å
• c: 13.9429 ± 0.0002 Å
• α: 90°
• β: 93.494 ± 0.002°
• γ: 90°
• Cell volume: 3748.17 ± 0.07 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: 0.0327
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No