Information card for entry 2210605

Structure parameters

• Chemical name: 3,6-Dimethyl-4,5-dihydro-3a,5a-diazapyrene ditriflate
• Formula: C18 H16 F6 N2 O6 S2
• Calculated formula: C18 H16 F6 N2 O6 S2
• SMILES: c12c3c4ccc(C)[n+]3CC[n+]2c(ccc1cc4)C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: 3,6-Dimethyl-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: o4333 - o4334
• a: 9.976 ± 0.0009 Å
• b: 12.653 ± 0.0012 Å
• c: 16.559 ± 0.0015 Å
• α: 90°
• β: 97.426 ± 0.002°
• γ: 90°
• Cell volume: 2072.7 ± 0.3 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: 0.1101
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 0.717
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes