Information card for entry 7128460

Structure parameters

• Formula: C92 H64 Fe3
• Calculated formula: C92 H64 Fe3
• SMILES: [Fe]123456789[cH]%10[c]4([cH]3[cH]2[cH]1%10)c1cc2ccc3cc(cc4ccc(c1)c2c34)[c]12[cH]3[Fe]4%10%11%12%13%141([cH]1[cH]4[cH]%10[cH]%11[c]%121c1cc4ccc%10cc(cc%11ccc(c1)c4c%10%11)[c]14[cH]%10[Fe]%11%12%15%16%17%181([cH]1[cH]%11[cH]%12[cH]%15[c]%161c1cc%11ccc%12cc(cc%15ccc(c1)c%11c%12%15)[c]19[cH]8[cH]7[cH]6[cH]51)[cH]%10[cH]%17[cH]4%18)[cH]2[cH]%13[cH]3%14.c1ccccc1C.c1ccccc1C
• Title of publication: Fusing pyrene and ferrocene into a chiral, redox-active triangle.
• Authors of publication: Metzelaars, Marvin; Sanz, Sergio; Rawson, Jeff; Hartmann, Rudolf; Schneider, Claus M.; Kögerler, Paul
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 54
• Pages of publication: 6660 - 6663
• a: 11.6754 ± 0.0003 Å
• b: 16.8491 ± 0.0003 Å
• c: 16.8713 ± 0.0003 Å
• α: 84.071 ± 0.002°
• β: 71.467 ± 0.002°
• γ: 83.634 ± 0.002°
• Cell volume: 3119.23 ± 0.12 ų
• Cell temperature: 99.5 ± 1 K
• Ambient diffraction temperature: 99.5 ± 1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No