Information card for entry 1558736

Structure parameters

• Formula: C72 H66 B3 Fe3 P3
• Calculated formula: C72 H66 B3 Fe3 P3
• SMILES: c1([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[c]3([cH]2[cH]7[cH]8[cH]93)[P]([BH3])(c2ccccc2)c2ccccc2)cc(cc(c1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)[P]([BH3])(c1ccccc1)c1ccccc1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)[P]([BH3])(c1ccccc1)c1ccccc1
• 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: 17.244 ± 0.0003 Å
• b: 17.244 ± 0.0003 Å
• c: 33.5908 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8650.2 ± 0.3 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 5
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No