Information card for entry 7105086

Structure parameters

• Formula: C35 H21 B F15 Fe N O
• Calculated formula: C35 H21 B F15 Fe N O
• 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]91C=[O][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.[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]91C=[O][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
• Title of publication: 1,2-Olefin addition of a frustrated amine‒borane Lewis pair
• Authors of publication: Jean-Baptiste Sortais; Tanja Voss; Gerald Kehr; Roland Fröhlich; Gerhard Erker
• Journal of publication: Chem. Commun.
• Year of publication: 2009
• Pages of publication: 7417 - 7418
• a: 9.6199 ± 0.0002 Å
• b: 11.9463 ± 0.0003 Å
• c: 14.9994 ± 0.0005 Å
• α: 105.859 ± 0.001°
• β: 96.052 ± 0.001°
• γ: 103.077 ± 0.001°
• Cell volume: 1589.21 ± 0.07 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1163
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No