Information card for entry 4063795

Structure parameters

• Formula: C53 H41 B Cl2 F15 Fe P
• Calculated formula: C53 H41 B Cl2 F15 Fe P
• SMILES: [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@@H](C)C[C@@H]1[P+]([C@H]([c]29[cH]8[cH]7[cH]6[c]512)C[B](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)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.C(Cl)Cl.[Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@H](C)C[C@H]1[P+]([C@@H]([c]29[cH]8[cH]7[cH]6[c]512)C[B](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)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.C(Cl)Cl
• Title of publication: Alkene Addition of Frustrated P/B and N/B Lewis Pairs at the [3]Ferrocenophane Framework
• Authors of publication: Voss, Tanja; Sortais, Jean-Baptiste; Fröhlich, Roland; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 3
• Pages of publication: 584
• a: 49.283 ± 0.003 Å
• b: 49.283 ± 0.003 Å
• c: 12.846 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 27020 ± 3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.2002
• Residual factor for significantly intense reflections: 0.1201
• Weighted residual factors for significantly intense reflections: 0.3184
• Weighted residual factors for all reflections included in the refinement: 0.3448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No