Information card for entry 4133222

Structure parameters

• Formula: C79 H47 B Cl2 F30 N O P Si V
• Calculated formula: C79 H47 B Cl2 F30 N4 O P Si V
• SMILES: [B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.c1(ccccc1)N(c1ccccc1)[V](N(c1ccccc1)c1ccccc1)(N(c1ccccc1)c1ccccc1)N=P(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)O[Si](CC)(CC)CC.C(Cl)Cl
• Title of publication: Probing Hydrogen Atom Transfer at a Phosphorus(V) Oxide Bond Using a "Bulky Hydrogen Atom" Surrogate: Analogies to PCET.
• Authors of publication: Chu, Jiaxiang; Carroll, Timothy G.; Wu, Guang; Telser, Joshua; Dobrovetsky, Roman; Ménard, Gabriel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 45
• Pages of publication: 15375 - 15383
• a: 13.735 ± 0.006 Å
• b: 13.546 ± 0.006 Å
• c: 40.419 ± 0.016 Å
• α: 90°
• β: 92.518 ± 0.004°
• γ: 90°
• Cell volume: 7513 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 10
• 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: 0.2855
• Residual factor for significantly intense reflections: 0.0931
• Weighted residual factors for significantly intense reflections: 0.1918
• Weighted residual factors for all reflections included in the refinement: 0.2668
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No