Information card for entry 4000000

Structure parameters

• Formula: C26 H26 Fe
• Calculated formula: C26 H26 Fe
• SMILES: C[c]12[c]3(C)[cH]4[c]5([cH]1[Fe]16782345[cH]2[c]1([cH]7[c]8([c]62C)C)c1ccccc1)c1ccccc1
• 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: 9.6395 ± 0.0002 Å
• b: 8.0062 ± 0.0002 Å
• c: 12.7395 ± 0.0002 Å
• α: 90°
• β: 97.0381 ± 0.0011°
• γ: 90°
• Cell volume: 975.77 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1714
• Weighted residual factors for all reflections included in the refinement: 0.1871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.484
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No