Information card for entry 1545728

Structure parameters

• Formula: C34 H58 Fe2 S2
• Calculated formula: C34 H58 Fe2 S2
• SMILES: [Fe]123456([Fe]789%10(S1)(S2)[c]1([c]7([cH]8[c]9([cH]%101)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([c]3([cH]4[c]5([cH]61)C(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: 11.8548 ± 0.0002 Å
• b: 10.3648 ± 0.0002 Å
• c: 28.0527 ± 0.0004 Å
• α: 90°
• β: 91.796 ± 0.002°
• γ: 90°
• Cell volume: 3445.22 ± 0.1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0427
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No