Information card for entry 4066275

Structure parameters

• Formula: C41 H26 B F15 Fe N2
• Calculated formula: C41 H26 B F15 Fe N2
• SMILES: [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@H](C)C[C@@H]1[c]25[cH]6[cH]7[cH]8[c]92N(Cc2ccccc2)C=[N+]1C.[BH](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.[Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@@H](C)C[C@H]1[c]25[cH]6[cH]7[cH]8[c]92N(Cc2ccccc2)C=[N+]1C.[BH](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Frustrated Lewis Pair Reactions at the [3]Ferrocenophane Framework†
• Authors of publication: Unverhau, Kerstin; Lübbe, Gerrit; Wibbeling, Birgit; Fröhlich, Roland; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 5320
• a: 12.3616 ± 0.0002 Å
• b: 12.4078 ± 0.0002 Å
• c: 14.4482 ± 0.0003 Å
• α: 88.729 ± 0.001°
• β: 65.307 ± 0.001°
• γ: 68.018 ± 0.001°
• Cell volume: 1843.22 ± 0.06 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No