Information card for entry 7709873

Structure parameters

• Formula: C47 H30 B2 Cl2 F20 Fe N4 O3
• Calculated formula: C47 H30 B2 Cl2 F20 Fe N4 O3
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]6[c]39[N]1=CN(C(C)(C)C)C(=O)O[B]1(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[cH]1[cH]4[c]7([N]2=CN(C(=O)[B]2(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)C(C)(C)C)[cH]8[cH]51.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: 18.2365 ± 0.0009 Å
• b: 10.0331 ± 0.0005 Å
• c: 27.3093 ± 0.0015 Å
• α: 90°
• β: 99.229 ± 0.005°
• γ: 90°
• Cell volume: 4932.1 ± 0.4 ų
• Cell temperature: 100 ± 0.3 K
• Ambient diffraction temperature: 100 ± 0.3 K
• Number of distinct elements: 8
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0918
• Weighted residual factors for significantly intense reflections: 0.2478
• Weighted residual factors for all reflections included in the refinement: 0.2597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No