Information card for entry 1529255

Structure parameters

• Formula: C42 H15 B F20 N3 P
• Calculated formula: C42 H15 B F20 N3 P
• SMILES: c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)N=N#N.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: 12.226 ± 0.0004 Å
• b: 23.2442 ± 0.0006 Å
• c: 14.116 ± 0.0004 Å
• α: 90°
• β: 107.089 ± 0.001°
• γ: 90°
• Cell volume: 3834.42 ± 0.19 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: 0.0617
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No