Information card for entry 7709874

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[c]1([N]1=CN(C(=O)O[B]1(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)C(C)(C)C)[cH]7[cH]6[cH]39)[cH]1[cH]4[cH]8[c]5([cH]21)[N]1=CN(C(=O)[B]1(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)C(C)(C)C.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: 11.1533 ± 0.0005 Å
• b: 17.1798 ± 0.0009 Å
• c: 26.935 ± 0.002 Å
• α: 90°
• β: 88.897 ± 0.006°
• γ: 90°
• Cell volume: 5160.1 ± 0.5 ų
• Cell temperature: 100 ± 0.7 K
• Ambient diffraction temperature: 100 ± 0.7 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1662
• Residual factor for significantly intense reflections: 0.1465
• Weighted residual factors for significantly intense reflections: 0.3512
• Weighted residual factors for all reflections included in the refinement: 0.3626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No