Information card for entry 4000004

Structure parameters

• Formula: C22 H8 F10 Fe
• Calculated formula: C22 H8 F10 Fe
• SMILES: Fc1c(F)c(F)c(c(c1F)F)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]7[cH]8[c]62c1c(F)c(F)c(c(c1F)F)F
• Title of publication: π-Stacking between Pentafluorophenyl and Phenyl Groups as a Controlling Feature of Intra- and Intermolecular Crystal Structure Motifs in Substituted Ferrocenes. Observation of Unexpected Face-to-Face Stacking between Pentafluorophenyl Rings
• Authors of publication: Blanchard, Mélanie D.; Hughes, Russell P.; Concolino, Thomas E.; Rheingold, Arnold L.
• Journal of publication: Chemistry of Materials
• Year of publication: 2000
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 1604 - 1610
• a: 10.7378 ± 0.0003 Å
• b: 13.9667 ± 0.0005 Å
• c: 13.4215 ± 0.0004 Å
• α: 90°
• β: 108.263 ± 0.0003°
• γ: 90°
• Cell volume: 1911.44 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1211
• Residual factor for significantly intense reflections: 0.0981
• Weighted residual factors for significantly intense reflections: 0.2509
• Weighted residual factors for all reflections included in the refinement: 0.2857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No