Information card for entry 4120639

Structure parameters

• Formula: C36 H22 B F10 Fe P
• Calculated formula: C36 H22 B F10 Fe P
• SMILES: [Fe]12345678([c]9%10[c]1([cH]2[cH]3[cH]4%10)CC[B]([P]9(c1ccccc1)c1ccccc1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 11.0386 ± 0.0002 Å
• b: 10.5787 ± 0.0002 Å
• c: 13.2111 ± 0.0002 Å
• α: 90°
• β: 95.315 ± 0.001°
• γ: 90°
• Cell volume: 1536.08 ± 0.05 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No