Information card for entry 7709870

Structure parameters

• Formula: C44 H28 B2 F20 Fe N4
• Calculated formula: C44 H28 B2 F20 Fe N4
• SMILES: [Fe]12345678([c]9([cH]2[cH]6[cH]4[cH]19)N1C=[N](C(C)(C)C)[B]1(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[cH]1[cH]7[cH]8[c]3(N2C=[N]([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]51
• 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: 14.5459 ± 0.0003 Å
• b: 9.243 ± 0.0002 Å
• c: 32.116 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4317.92 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No