Information card for entry 4133221

Structure parameters

• Formula: C51 H39 F10 N O P Si V
• Calculated formula: C51 H39 F10 N4 O P Si V
• SMILES: [V](N(c1ccccc1)c1ccccc1)(N(c1ccccc1)c1ccccc1)(N(c1ccccc1)c1ccccc1)N=P(O[Si](C)(C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• 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: 11.123 ± 0.002 Å
• b: 11.304 ± 0.002 Å
• c: 20.103 ± 0.004 Å
• α: 86.349 ± 0.004°
• β: 83.12 ± 0.004°
• γ: 64.869 ± 0.004°
• Cell volume: 2271.7 ± 0.7 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No