Information card for entry 2210700

Structure parameters

• Chemical name: 1,2,7,8-Tetramethyl-4,5-dihydro-3a,5a-diazapyrene ditriflate
• Formula: C20 H20 F6 N2 O6 S2
• Calculated formula: C20 H20 F6 N2 O6 S2
• SMILES: c12c3c4c(c(c[n+]3CC[n+]2cc(c(c1cc4)C)C)C)C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: 1,2,7,8-Tetramethyl-4,5-dihydro-3a,5a-diazapyrene ditriflate
• Authors of publication: Coe, Benjamin J.; Fitzgerald, Emma C.; Raftery, James
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4335 - o4336
• a: 12.882 ± 0.0007 Å
• b: 8.152 ± 0.0004 Å
• c: 22.585 ± 0.0012 Å
• α: 90°
• β: 104.284 ± 0.001°
• γ: 90°
• Cell volume: 2298.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.057
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes