Information card for entry 1529252

Structure parameters

• Formula: C60 H30 B F20 N3 P2
• Calculated formula: C60 H30 B F20 N3 P2
• SMILES: c1(ccccc1)P(c1ccccc1)(c1ccccc1)=NN=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1(c(c(c(c(c1F)F)F)F)F)[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
• Title of publication: Phosphine and carbene azido-cations: [(L)N3]+and [(L)2N3]+
• Authors of publication: Winkelhaus, Daniel; Holthausen, Michael H.; Dobrovetsky, Roman; Stephan, Douglas W.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 6367
• a: 12.8405 ± 0.0007 Å
• b: 18.5144 ± 0.0012 Å
• c: 22.501 ± 0.0013 Å
• α: 90°
• β: 90.649 ± 0.003°
• γ: 90°
• Cell volume: 5348.9 ± 0.5 ų
• Cell temperature: 149 ± 2 K
• Ambient diffraction temperature: 149 ± 2 K
• Number of distinct elements: 6
• 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: 0.1836
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No