Information card for entry 7709878

Structure parameters

• Formula: C56 H29 B3 F30 Fe N4
• Calculated formula: C56 H29 B3 F30 Fe N4
• SMILES: [Fe]12345678([c]9([N]%10=CN(C(C)(C)C)[B](c%11c(F)c(F)c(F)c(F)c%11F)(c%11c(F)c(F)c(F)c(F)c%11F)[H][B]%10(c%10c(F)c(F)c(F)c(F)c%10F)c%10c(F)c(F)c(F)c(F)c%10F)[cH]1[cH]4[cH]8[cH]29)[cH]1[cH]3[cH]5[cH]6[c]71N1C=[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
• 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: 12.1902 ± 0.0006 Å
• b: 15.3611 ± 0.0006 Å
• c: 17.1353 ± 0.0005 Å
• α: 100.918 ± 0.003°
• β: 100.128 ± 0.004°
• γ: 103.954 ± 0.004°
• Cell volume: 2973.9 ± 0.2 ų
• Cell temperature: 99.9 ± 0.4 K
• Ambient diffraction temperature: 99.9 ± 0.4 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No