Information card for entry 4116899

Structure parameters

• Chemical name: 2,6,10-Tris(N-pyrrolidinyl)trioxatriangulenium hexafluoro- phosphate
• Formula: C31 H30 F6 N3 O3 P
• Calculated formula: C31 H30 F6 N3 O3 P
• SMILES: C12=c3c4cc(cc3Oc3c1c(cc(c3)N1CCCC1)Oc1c2c(cc(c1)N1CCCC1)O4)=[N+]1CCCC1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: 2,6,10-Tris(dialkylamino)trioxatriangulenium Ions. Synthesis, Structure, and Properties of Exceptionally Stable Carbenium Ions
• Authors of publication: Bo W. Laursen; Frederik C. Krebs; Merete F. Nielsen; Klaus Bechgaard; Jørn B. Christensen; Niels Harrit
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 12255 - 12263
• a: 14.546 ± 0.003 Å
• b: 8.343 ± 0.002 Å
• c: 22.604 ± 0.005 Å
• α: 90°
• β: 95.74 ± 0.03°
• γ: 90°
• Cell volume: 2729.4 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2431
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections: 0.2507
• Weighted residual factors for significantly intense reflections: 0.1705
• Goodness-of-fit parameter for all reflections: 1.025
• Goodness-of-fit parameter for significantly intense reflections: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No