Information card for entry 4066518

Structure parameters

• Formula: C15 H15 Br Fe O2
• Calculated formula: C15 H15 Br Fe O2
• 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]91Br)C(=O)O.[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]91Br)C(=O)O
• 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: 11.2962 ± 0.0004 Å
• b: 8.8876 ± 0.0003 Å
• c: 14.5359 ± 0.0005 Å
• α: 90°
• β: 107.437 ± 0.002°
• γ: 90°
• Cell volume: 1392.29 ± 0.08 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1283
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No