Information card for entry 1545727

Structure parameters

• Formula: C34 H58 Fe2 S4
• Calculated formula: C34 H58 Fe2 S4
• SMILES: [Fe]123456([S][S][Fe]789%10%11([S]1[S]27)[c]1([c]8([cH]9[c]%10([cH]%111)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: 10.0731 ± 0.0003 Å
• b: 12.2254 ± 0.0003 Å
• c: 16.563 ± 0.0005 Å
• α: 80.822 ± 0.003°
• β: 77.884 ± 0.003°
• γ: 66.822 ± 0.003°
• Cell volume: 1826.58 ± 0.1 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: 0.0497
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No