Information card for entry 4000003

Structure parameters

• Formula: C24 H17 F5 Fe
• Calculated formula: C24 H17 F5 Fe
• SMILES: Fc1c(F)c(F)c(c(c1[c]12[cH]3[cH]4[Fe]5678923([cH]1[cH]45)[c]1(C)[cH]6[c]8([cH]9[c]71C)c1ccccc1)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: 7.5442 ± 0.0014 Å
• b: 10.5836 ± 0.0021 Å
• c: 12.1279 ± 0.0023 Å
• α: 86.346 ± 0.004°
• β: 83.046 ± 0.004°
• γ: 73.886 ± 0.003°
• Cell volume: 923 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4000001
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No