Information card for entry 7709877

Structure parameters

• Formula: C47 H30 B2 Cl2 F20 Fe N4 O4
• Calculated formula: C47 H30 B2 Cl2 F20 Fe N4 O4
• SMILES: [Fe]12345678([c]9([N]%10=CN(C(=O)O[B]%10(c%10c(F)c(F)c(F)c(F)c%10F)c%10c(F)c(F)c(F)c(F)c%10F)C(C)(C)C)[cH]1[cH]4[cH]5[cH]39)[c]1([N]3=CN(C(=O)O[B]3(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)C(C)(C)C)[cH]2[cH]8[cH]7[cH]61.ClCCl
• Title of publication: Ferrocene Tethered Boramidinate Frustrated Lewis Pairs: Stepwise Capture of CO2 and CO
• Authors of publication: Esarte Palomero, Orhi; Jones, Richard A.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 10.363 ± 0.0003 Å
• b: 25.0739 ± 0.0005 Å
• c: 10.415 ± 0.0003 Å
• α: 90°
• β: 115.732 ± 0.004°
• γ: 90°
• Cell volume: 2437.88 ± 0.14 ų
• Cell temperature: 100 ± 0.4 K
• Ambient diffraction temperature: 100 ± 0.4 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No