Information card for entry 4066276

Structure parameters

• Formula: C46 H30 B F15 Fe N P
• Calculated formula: C46 H30 B F15 Fe N P
• SMILES: [Fe]123456789[c]%10([cH]4[cH]3[cH]2[cH]1%10)[C@H](C)C[C@@H]1[c]25[cH]6[cH]7[cH]8[c]92[P+](CN1C)(c1ccccc1)c1ccccc1.[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]4[cH]3[cH]2[cH]1%10)[C@@H](C)C[C@H]1[c]25[cH]6[cH]7[cH]8[c]92[P+](CN1C)(c1ccccc1)c1ccccc1.[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: 14.0423 ± 0.0002 Å
• b: 16.8625 ± 0.0003 Å
• c: 17.1947 ± 0.0003 Å
• α: 90°
• β: 91.934 ± 0.001°
• γ: 90°
• Cell volume: 4069.18 ± 0.12 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• 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: 0.1017
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No