Information card for entry 7228893

Structure parameters

• Chemical name: 3,7-diiodo-1,5-bis[(trifluoromethyl)sulfonyl]-1,5-diazocane
• Formula: C8 H10 F6 I2 N2 O4 S2
• Calculated formula: C8 H10 F6 I2 N2 O4 S2
• SMILES: IC1CN(S(=O)(=O)C(F)(F)F)CC(I)CN(S(=O)(=O)C(F)(F)F)C1
• Title of publication: Oxidative addition/cycloaddition of arenesulfonamides and triflamide to N-allyltriflamide and N,N-diallyltriflamide
• Authors of publication: Shainyan, B. A.; Astakhova, V. V.; Ganin, A. S.; Moskalik, M. Yu; Sterkhova, I. V.
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 62
• Pages of publication: 38951
• a: 11.3052 ± 0.0016 Å
• b: 17.982 ± 0.003 Å
• c: 18.058 ± 0.003 Å
• α: 90°
• β: 100.155 ± 0.005°
• γ: 90°
• Cell volume: 3613.5 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0786
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No