Information card for entry 7045173

Structure parameters

• Formula: C41 H43 B Cl3 F10 Fe P
• Calculated formula: C41 H43 B Cl3 F10 Fe P
• SMILES: [Fe]12345678([cH]9[c]1([cH]2[cH]3[cH]49)[B](F)(c1c(F)c(F)c(F)c(c1F)F)c1c(F)c(F)c([P+](C2CCCCC2)(C2CCCCC2)C2CCCCC2)c(c1F)F)[cH]1[cH]8[cH]7[cH]6[cH]51.ClC(Cl)Cl
• Title of publication: Frustrated Lewis pairs incorporating the bifunctional Lewis acid 1,1'-fc{B(C₆F₅)₂}₂: reactivity towards small molecules.
• Authors of publication: Tirfoin, Rémi; Gilbert, Jessica; Kelly, Michael J.; Aldridge, Simon
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 5
• Pages of publication: 1588 - 1598
• a: 11.7155 ± 0.0003 Å
• b: 12.641 ± 0.0004 Å
• c: 15.6649 ± 0.0003 Å
• α: 83.83 ± 0.002°
• β: 79.824 ± 0.002°
• γ: 66.833 ± 0.003°
• Cell volume: 2097.43 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0374
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for all reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9099
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No