Information card for entry 4066519

Structure parameters

• Formula: C16 H17 Br Fe O2
• Calculated formula: C16 H17 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)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]91Br)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]91Br)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: 13.0508 ± 0.0004 Å
• b: 7.4657 ± 0.0002 Å
• c: 22.5114 ± 0.0008 Å
• α: 90°
• β: 92.649 ± 0.001°
• γ: 90°
• Cell volume: 2191.02 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No