Information card for entry 4133219

Structure parameters

• Formula: C54 H53 Cl4 F3 N O4 P S Si V
• Calculated formula: C54 H53 Cl4 F3 N4 O4 P S Si V
• SMILES: [V](N(c1ccccc1)c1ccccc1)(N=P(O[Si](C)(C)C)(c1ccccc1)c1ccccc1)(N(c1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.ClCCl.ClCCl
• 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: 12.989 ± 0.014 Å
• b: 13.604 ± 0.011 Å
• c: 31.33 ± 0.06 Å
• α: 90°
• β: 92.53 ± 0.13°
• γ: 90°
• Cell volume: 5531 ± 13 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: 0.4212
• Residual factor for significantly intense reflections: 0.1316
• Weighted residual factors for significantly intense reflections: 0.2138
• Weighted residual factors for all reflections included in the refinement: 0.3371
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No