Information card for entry 7231311

Structure parameters

• Formula: C16 H14.5 F3 N3 O0.25
• Calculated formula: C16 H14.5 F3 N3 O0.25
• Title of publication: Thermal azide‒alkene cycloaddition reactions: straightforward multi-gram access to Δ2-1,2,3-triazolines in deep eutectic solvents
• Authors of publication: Sebest, Filip; Casarrubios, Luis; Rzepa, Henry S.; White, Andrew J. P.; Díez-González, Silvia
• Journal of publication: Green Chemistry
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 17
• Pages of publication: 4023
• a: 5.6803 ± 0.0005 Å
• b: 22.15 ± 0.002 Å
• c: 23.2022 ± 0.0016 Å
• α: 90°
• β: 90.281 ± 0.007°
• γ: 90°
• Cell volume: 2919.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1511
• Residual factor for significantly intense reflections: 0.0915
• Weighted residual factors for significantly intense reflections: 0.2392
• Weighted residual factors for all reflections included in the refinement: 0.2987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No