Information card for entry 1529253

Structure parameters

• Formula: C48 H54 B F20 N3 P2
• Calculated formula: C48 H54 B F20 N3 P2
• SMILES: P(C(C)(C)C)(C(C)(C)C)(=NN=N[P+](C(C)(C)C)(C(C)(C)C)C(C)(C)C)C(C)(C)C.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: 12.7734 ± 0.0006 Å
• b: 14.9217 ± 0.0008 Å
• c: 15.1042 ± 0.0008 Å
• α: 107.504 ± 0.003°
• β: 95.932 ± 0.003°
• γ: 111.054 ± 0.002°
• Cell volume: 2489 ± 0.2 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: 0.0507
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No