Information card for entry 1529251

Structure parameters

• Formula: C42 H3 B F32 N3 P
• Calculated formula: C42 H3 B F32 N3 P
• SMILES: [P+](c1c(F)c(F)cc(F)c1F)(c1c(F)c(F)cc(F)c1F)(c1c(F)c(F)cc(F)c1F)N=N#N.Fc1c(F)c(F)c(c(F)c1F)[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
• 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: 10.7013 ± 0.0005 Å
• b: 11.2094 ± 0.0006 Å
• c: 17.8097 ± 0.0008 Å
• α: 90.007 ± 0.002°
• β: 104.509 ± 0.002°
• γ: 98.16 ± 0.002°
• Cell volume: 2045.87 ± 0.17 ų
• Cell temperature: 149 ± 2 K
• Ambient diffraction temperature: 149 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No