Information card for entry 1545732

Structure parameters

• Formula: C35 H44 Fe I O P
• Calculated formula: C35 H44 Fe I O P
• SMILES: I[Fe]1234([O]=P(c5ccccc5)(c5ccccc5)c5ccccc5)[c]5([cH]4[c]3([cH]2[c]15C(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: 9.8125 ± 0.0008 Å
• b: 11.9887 ± 0.001 Å
• c: 14.0481 ± 0.0012 Å
• α: 95.729 ± 0.004°
• β: 90.97 ± 0.004°
• γ: 97.25 ± 0.003°
• Cell volume: 1630.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No