Information card for entry 7158206

Structure parameters

• Formula: C12 H14 I2 N2
• Calculated formula: C12 H13.5 I2 N2
• 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: 12.7742 ± 0.0002 Å
• b: 7.1824 ± 0.0001 Å
• c: 15.7199 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1442.29 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0222
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.0535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No