Information card for entry 8101700

Structure parameters

• Chemical name: pentafluorophenyl ferrocene
• Formula: C16 H9 F5 Fe
• Calculated formula: C16 H9 F5 Fe
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Crystal structure of pentafluorophenyl ferrocene, Fe(C~5~H~5~)(C~11~H~4~F~5~)
• Authors of publication: K. Boubekeur; J.-L. Syssa-Magalé; P. Palvadeau; B. Schöllhorn
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 1
• Pages of publication: 71 - 72
• a: 19.6794 ± 0.0005 Å
• b: 20.7759 ± 0.0006 Å
• c: 12.6899 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5188.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0963
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No