Information card for entry 4066521

Structure parameters

• Formula: C22 H21 Cl Fe O2
• Calculated formula: C22 H21 Cl Fe O2
• SMILES: [Fe]123456789[c]%10([cH]4[cH]3[cH]2[cH]1%10)[C@H](C)C[C@@H](Cl)[c]15[cH]6[cH]7[cH]8[c]91C(=O)OCc1ccccc1.[Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@@H](C)C[C@H](Cl)[c]15[cH]6[cH]7[cH]8[c]91C(=O)OCc1ccccc1
• Title of publication: Developing a Reliable Synthetic Route tocis-1,3-Bridge-Disubstituted [3]Ferrocenophane Systems
• Authors of publication: Usener, Carolin; Kehr, Gerald; Fröhlich, Roland; Wibbeling, Birgit; Mück-Lichtenfeld, Christian; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 17
• Pages of publication: 3852
• a: 11.333 ± 0.0002 Å
• b: 11.8267 ± 0.0003 Å
• c: 26.8044 ± 0.0007 Å
• α: 90°
• β: 93.889 ± 0.001°
• γ: 90°
• Cell volume: 3584.37 ± 0.15 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.1417
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No