Information card for entry 1563604

Structure parameters

• Common name: neisc20
• Formula: C60 H49 Br Fe P4
• Calculated formula: C60 H49 Br Fe P4
• SMILES: [FeH]12(Br)([P](c3ccccc3[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Experimental and computational studies of the mechanism of iron-catalysed C‒H activation/functionalisation with allyl electrophiles
• Authors of publication: DeMuth, Joshua C.; Song, Zhihui; Carpenter, Stephanie H.; Boddie, Theresa E.; Radović, Aleksa; Baker, Tessa M.; Gutierrez, Osvaldo; Neidig, Michael L.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 10.869 ± 0.0012 Å
• b: 12.0085 ± 0.0014 Å
• c: 20.318 ± 0.002 Å
• α: 80.274 ± 0.002°
• β: 76.661 ± 0.002°
• γ: 65.621 ± 0.002°
• Cell volume: 2342.1 ± 0.4 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1209
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1467
• 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