Information card for entry 7128678

Structure parameters

• Formula: C46 H23 B F15 O P
• Calculated formula: C46 H23 B F15 O P
• SMILES: [P+](OC)(c1ccccc1)(C(=C=C(c1ccccc1)c1ccccc1)[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)c1ccccc1
• Title of publication: Allenic phosphonium borate zwitterions via a phosphonium allenylidene intermediate.
• Authors of publication: Torres, Lucas C.; Dobrovetsky, Roman; Caputo, Christopher B.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 67
• Pages of publication: 8272 - 8275
• a: 17.915 ± 0.003 Å
• b: 20.056 ± 0.004 Å
• c: 22.245 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7993 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No