Information card for entry 1545726

Structure parameters

• Formula: C34 H58 Fe2 N2
• Calculated formula: C34 H58 Fe2 N2
• SMILES: [Fe]123456([Fe]789%10(=[N]=1)(=[N]=2)[c]1([cH]%10[c]9([cH]8[c]71C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([cH]6[c]5([cH]4[c]31C(C)(C)C)C(C)(C)C)C(C)(C)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: 8.9474 ± 0.0003 Å
• b: 8.9474 ± 0.0003 Å
• c: 41.253 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3302.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No