Information card for entry 4063794

Structure parameters

• Formula: C34 H39 Fe P
• Calculated formula: C34 H39 Fe P
• SMILES: [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@H](C)C[C@@H](P(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[c]15[cH]6[cH]7[cH]8[c]91C=C.[Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@@H](C)C[C@H](P(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[c]15[cH]6[cH]7[cH]8[c]91C=C
• 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: 16.3424 ± 0.0002 Å
• b: 15.5018 ± 0.0002 Å
• c: 21.9422 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5558.76 ± 0.12 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No