Information card for entry 7712689

Structure parameters

• Formula: C67 H39 B F30 Fe S
• Calculated formula: C67 H39 B F30 Fe S
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[c]8([cH]7[cH]6[cH]51)c1c(C)c(C)c(c(C)c1C)c1c2ccc(C(F)(F)F)cc2[s+]c2c1ccc(c2)C(F)(F)F.FC(F)(F)c1cc(cc(c1)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F
• Title of publication: Linker Permethylation as a Means to Foster Valence Tautomerism and Thwart Dimerization in Ferrocenyl-Triarylmethylium Cations
• Authors of publication: Nau, Moritz; Casper, Larissa Alina; Haug, Gernot; Linseis, Michael; Demeshko, Serhiy; Winter, Rainer R.F.
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 11.9778 ± 0.0003 Å
• b: 12.5044 ± 0.0003 Å
• c: 21.108 ± 0.0006 Å
• α: 80.916 ± 0.002°
• β: 75.471 ± 0.002°
• γ: 85.239 ± 0.002°
• Cell volume: 3018.86 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No