Information card for entry 7106549

Structure parameters

• Formula: C14 H8 F6 Fe
• Calculated formula: C14 H8 F6 Fe
• SMILES: [Fe]123456789[cH]%10[cH]1[cH]2[cH]3[c]4%10[C@]1(C(C([C@]1([c]15[cH]6[cH]7[cH]8[cH]91)F)(F)F)(F)F)F
• Title of publication: Autocatalytic Formation of Fluorinated Ferrocenophanes from 1,1'-Bis(trifluorovinyl)ferrocene
• Authors of publication: Max Roemer; Dieter Lentz
• Journal of publication: Chem. Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 7239
• a: 7.334 ± 0.0016 Å
• b: 15.551 ± 0.003 Å
• c: 10.017 ± 0.002 Å
• α: 90°
• β: 91.958 ± 0.005°
• γ: 90°
• Cell volume: 1141.8 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No