Information card for entry 4120645

Structure parameters

• Formula: C47 H43 B F10 Fe N P
• Calculated formula: C47 H43 B F10 Fe N P
• SMILES: [Fe]12345678([c]9([c]1([cH]2[cH]3[cH]49)CC[B](C#[N]C(C)(C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)P(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Internal Adduct Formation of Active Intramolecular C4-bridged Frustrated Phosphane/Borane Lewis Pairs.
• Authors of publication: Wang, Xiaowu; Kehr, Gerald; Daniliuc, Constantin G.; Erker, Gerhard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 8
• Pages of publication: 3293
• a: 9.9126 ± 0.0001 Å
• b: 26.8254 ± 0.0003 Å
• c: 49.04 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13040.2 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1361
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No