Information card for entry 7158207

Structure parameters

• Formula: C13 H14 F3 I N2 O3 S
• Calculated formula: C13 H14 F3 I N2 O3 S
• SMILES: [I](OS(=O)(=O)C(F)(F)F)c1c(n([n+](c1C)C)c1ccccc1)C
• Title of publication: Predicting the catalytic activity of azolium-based halogen bond donors: an experimentally-verified theoretical study.
• Authors of publication: Sysoeva, Alexandra A.; Novikov, Alexander S.; Il'in, Mikhail V.; Suslonov, Vitalii V.; Bolotin, Dmitrii S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 35
• Pages of publication: 7611 - 7620
• a: 8.3762 ± 0.0004 Å
• b: 14.1584 ± 0.0007 Å
• c: 14.0266 ± 0.0007 Å
• α: 90°
• β: 97.152 ± 0.004°
• γ: 90°
• Cell volume: 1650.52 ± 0.14 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: 0.026
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No