Information card for entry 1545729

Structure parameters

• Formula: C34 H58 Fe2 Se4
• Calculated formula: C34 H58 Fe2 Se4
• SMILES: [Fe]123456([Se][Se][Fe]789%10%11([Se]1[Se]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: 13.0954 ± 0.0004 Å
• b: 18.8412 ± 0.0006 Å
• c: 15.8088 ± 0.0006 Å
• α: 90°
• β: 107.643 ± 0.004°
• γ: 90°
• Cell volume: 3717.1 ± 0.2 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: 0.0547
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No