Information card for entry 4103534

Structure parameters

• Formula: C12 H20 F3 N8 O3 P S
• Calculated formula: C12 H20 F3 N8 O3 P S
• SMILES: c1(n(c(c(C)[n+]1C(C)C)C)C(C)C)P(N=N#N)N=N#N.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Carbene-Stabilized Phosphorus(III)-Centered Cations [LPX~2~]^+^ and [L~2~PX]^2+^ (L = NHC; X = Cl, CN, N~3~)
• Authors of publication: Jan J. Weigand; Kai-Oliver Feldmann; Florian D. Henne
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 16321 - 16323
• a: 9.1924 ± 0.0004 Å
• b: 21.2386 ± 0.0007 Å
• c: 20.6522 ± 0.0008 Å
• α: 90°
• β: 90.117 ± 0.003°
• γ: 90°
• Cell volume: 4032 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No