Information card for entry 7128526

Structure parameters

• Formula: C42 H21 B F25 N6 V
• Calculated formula: C42 H21 B F25 N6 V
• SMILES: [V]123([N](CCN2c2c(F)c(F)c(F)c(F)c2F)(CCN1c1c(F)c(F)c(F)c(F)c1F)CCN3c1c(F)c(F)c(F)c(F)c1F)=N[B]([NH3])(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.c1ccccc1
• Title of publication: Facile proton-coupled electron transfer enabled by coordination-induced E-H bond weakening to boron.
• Authors of publication: Wong, Anthony; Chakraborty, Arunavo; Bawari, Deependra; Wu, Guang; Dobrovetsky, Roman; Ménard, Gabriel
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 56
• Pages of publication: 6903 - 6906
• a: 11.673 ± 0.003 Å
• b: 15.834 ± 0.004 Å
• c: 22.536 ± 0.005 Å
• α: 90°
• β: 93.934 ± 0.006°
• γ: 90°
• Cell volume: 4155.5 ± 1.8 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.0457
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No