Information card for entry 4133220

Structure parameters

• Formula: C48 H30 F10 N4 O P V
• Calculated formula: C48 H30 F10 N4 O P V
• SMILES: [V](N(c1ccccc1)c1ccccc1)(N(c1ccccc1)c1ccccc1)(=NP(=O)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)N(c1ccccc1)c1ccccc1
• 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: 22.904 ± 0.004 Å
• b: 18.478 ± 0.002 Å
• c: 9.8154 ± 0.0017 Å
• α: 90°
• β: 98.016 ± 0.009°
• γ: 90°
• Cell volume: 4113.5 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2421
• Residual factor for significantly intense reflections: 0.141
• Weighted residual factors for significantly intense reflections: 0.2652
• Weighted residual factors for all reflections included in the refinement: 0.29
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No