Information card for entry 7128459

Structure parameters

• Chemical name: 2-pyrenylferrocene
• Formula: C26 H18 Fe
• Calculated formula: C26 H18 Fe
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[c]1([cH]5[cH]6[cH]7[cH]81)c1cc2ccc3cccc4ccc(c1)c2c34
• 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: 15.6043 ± 0.0002 Å
• b: 10.3677 ± 0.0002 Å
• c: 21.3194 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3449.07 ± 0.11 ų
• Cell temperature: 100.05 ± 0.1 K
• Ambient diffraction temperature: 100.05 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No