Information card for entry 1558734

Structure parameters

• Formula: C30 H24 Br2 Fe3
• Calculated formula: C30 H24 Br2 Fe3
• SMILES: Br[c]12[Fe]3456789([cH]%10[cH]3[cH]6[c]8([cH]7%10)[c]36[cH]7[Fe]8%10%11%12%13%143([cH]6[cH]%12[cH]7%14)[cH]3[c]%10([c]67[cH]%10[Fe]%12%14%15%16%17%186([cH]%10[cH]%12[cH]7%14)[cH]6[c]%16(Br)[cH]%15[cH]%18[cH]%176)[cH]8[cH]%11[cH]%133)[cH]([cH]5[cH]29)[cH]14
• 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: 15.7205 ± 0.0003 Å
• b: 7.4429 ± 0.0002 Å
• c: 20.7347 ± 0.0005 Å
• α: 90°
• β: 100.647 ± 0.002°
• γ: 90°
• Cell volume: 2384.32 ± 0.1 ų
• Cell temperature: 130 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: 0.0649
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No