Information card for entry 1545734

Structure parameters

• Formula: C36 H44 Fe N O2 P
• Calculated formula: C36 H44 Fe N O2 P
• SMILES: [Fe]1234(N=C=O)([O]=P(c5ccccc5)(c5ccccc5)c5ccccc5)[c]5([c]1([cH]2[c]3([cH]45)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: 10.7445 ± 0.0008 Å
• b: 11.3344 ± 0.0008 Å
• c: 15.2795 ± 0.0009 Å
• α: 109.628 ± 0.006°
• β: 90.508 ± 0.006°
• γ: 109.886 ± 0.007°
• Cell volume: 1632.1 ± 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: 0.0453
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No