Information card for entry 7707472

Structure parameters

• Formula: C45 H21 B2 F30 N O3
• Calculated formula: C45 H21 B2 F30 N O3
• SMILES: Fc1c(c(F)c(F)c(F)c1F)[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)[OH][H][OH][B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.O=[N]1C(CCCC1(C)C)(C)C
• Title of publication: B-H and O-H bonds activation <i>via</i> a single electron transfer of frustrated radical pairs.
• Authors of publication: Pan, Yanlin; Cui, Jie; Wei, Yongliang; Xu, Zhaochao; Wang, Tongdao
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 25
• Pages of publication: 8947 - 8954
• a: 12.5804 ± 0.0011 Å
• b: 13.3091 ± 0.0012 Å
• c: 16.1032 ± 0.0016 Å
• α: 67.74 ± 0.003°
• β: 69.334 ± 0.003°
• γ: 79.055 ± 0.003°
• Cell volume: 2329.8 ± 0.4 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0546
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No