Information card for entry 1558730

Structure parameters

• Formula: C39 H33 Br3 Fe3
• Calculated formula: C39 H33 Br3 Fe3
• SMILES: Br[c]12[Fe]3456789([c]%10([cH]6[cH]5[cH]4[cH]3%10)c3c(c(c(c(c3C)[c]34[cH]5[Fe]6%10%11%12%13%143([cH]4[cH]%10[cH]56)[c]3(Br)[cH]%11[cH]%12[cH]%13[cH]%143)C)[c]34[cH]5[Fe]6%10%11%12%13%143([cH]5[cH]6[cH]4%10)[c]3(Br)[cH]%11[cH]%12[cH]%13[cH]%143)C)[cH]1[cH]7[cH]9[cH]28
• Title of publication: Triple the fun: Tris(ferrocenyl)arene-based gold(I) complexes for redox-switchable catalysis
• Authors of publication: Straube, Axel A.; Coburger, Peter; Duetsch, Luis; Hey-Hawkins, Evamarie
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 15.619 ± 0.0005 Å
• b: 14.0809 ± 0.0005 Å
• c: 14.7566 ± 0.0006 Å
• α: 90°
• β: 98.42 ± 0.003°
• γ: 90°
• Cell volume: 3210.4 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No