Information card for entry 7158208

Structure parameters

• Formula: C7 H12 I2 N2
• Calculated formula: C7 H12 I2 N2
• SMILES: Ic1c(n([n+](c1C)C)C)C.[I-]
• 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: 14.6499 ± 0.0002 Å
• b: 16.45897 ± 0.00018 Å
• c: 28.2119 ± 0.0004 Å
• α: 90°
• β: 95.483 ± 0.0012°
• γ: 90°
• Cell volume: 6771.39 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No