Information card for entry 4066517

Structure parameters

• Formula: C15 H14 Br Fe N
• Calculated formula: C15 H14 Br Fe N
• 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#N.[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#N
• 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: 30.0908 ± 0.0007 Å
• b: 7.6044 ± 0.0002 Å
• c: 12.5316 ± 0.0003 Å
• α: 90°
• β: 112.616 ± 0.002°
• γ: 90°
• Cell volume: 2647.01 ± 0.12 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1209
• Residual factor for significantly intense reflections: 0.0893
• Weighted residual factors for significantly intense reflections: 0.2392
• Weighted residual factors for all reflections included in the refinement: 0.2594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No