Information card for entry 1529254

Structure parameters

• Formula: C42 H50 B Cl0 F2 N7
• Calculated formula: C66 H52 B F20 N7
• SMILES: C1(=NN=[N+]=C2N(CCN2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.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: 11.7044 ± 0.0005 Å
• b: 16.5009 ± 0.0007 Å
• c: 18.3335 ± 0.0007 Å
• α: 86.77 ± 0.002°
• β: 76.082 ± 0.002°
• γ: 83.169 ± 0.002°
• Cell volume: 3411 ± 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: 0.2521
• Residual factor for significantly intense reflections: 0.224
• Weighted residual factors for significantly intense reflections: 0.5913
• Weighted residual factors for all reflections included in the refinement: 0.6199
• Goodness-of-fit parameter for all reflections included in the refinement: 2.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No