Information card for entry 4063799

Structure parameters

• Formula: C20 H25 Fe N O2
• Calculated formula: C20 H25 Fe N O2
• SMILES: [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@H](C)C[C@@H](N(C)C)[c]15[cH]6[cH]7[cH]8[c]91/C=C/C(=O)OC.[Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@@H](C)C[C@H](N(C)C)[c]15[cH]6[cH]7[cH]8[c]91/C=C/C(=O)OC
• 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: 14.9835 ± 0.0004 Å
• b: 8.5481 ± 0.0001 Å
• c: 14.0395 ± 0.0002 Å
• α: 90°
• β: 101.73 ± 0.001°
• γ: 90°
• Cell volume: 1760.63 ± 0.06 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No