Information card for entry 4102776

Structure parameters

• Formula: C56 H53 B Cl0.06 F20 N2 P
• Calculated formula: C56 H53 B Cl0.062 F20 N2 P
• SMILES: P(=C1N(C(CC21CCCCC2)(C)C)c1c(cccc1C(C)C)C(C)C)N1C(CCCC1(C)C)(C)C.[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
• Title of publication: A Crystalline Phosphinyl Radical Cation
• Authors of publication: Olivier Back; Mehmet Ali Celik; Gernot Frenking; Mohand Melaimi; Bruno Donnadieu; Guy Bertrand
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 10262 - 10263
• a: 11.4126 ± 0.0013 Å
• b: 13.1288 ± 0.0015 Å
• c: 18.984 ± 0.002 Å
• α: 109.283 ± 0.002°
• β: 91.586 ± 0.002°
• γ: 100.116 ± 0.002°
• Cell volume: 2631.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1029
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1502
• 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: Yes
• Has Fobs: No