Information card for entry 4066523

Structure parameters

• Formula: C18 H20 Fe O4
• Calculated formula: C18 H20 Fe O4
• SMILES: [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@H](C)C[C@@H]([c]15[cH]6[cH]7[cH]8[c]91C(=O)OC)C(=O)OC.[Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@@H](C)C[C@H]([c]15[cH]6[cH]7[cH]8[c]91C(=O)OC)C(=O)OC
• 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: 8.5684 ± 0.0002 Å
• b: 9.1993 ± 0.0002 Å
• c: 11.2742 ± 0.0003 Å
• α: 78.934 ± 0.002°
• β: 73.376 ± 0.002°
• γ: 72.526 ± 0.001°
• Cell volume: 806.75 ± 0.03 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0468
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No