Information card for entry 7160687

Structure parameters

• Formula: C12 H17 F9 N12 O
• Calculated formula: C12 H17 F9 N12 O
• Title of publication: [3-(Trifluoromethyl)-1<i>H</i>-1,2,4-triazol-5-yl]methylamine derivatives: synthesis, ways of modification and use for peptides labeling.
• Authors of publication: Khomenko, Dmytro M.; Vashchenko, Oleksandr V.; Doroshchuk, Roman O.; Ivanova, Hanna V.; Raspertova, Ilona V.; Kozytskyi, Andrii V.; Hanson, George S. M.; Coxon, Christopher R.; Shova, Sergiu; Lampeka, Rostyslav D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 36
• Pages of publication: 8230 - 8245
• a: 8.6652 ± 0.0005 Å
• b: 11.695 ± 0.0006 Å
• c: 11.7268 ± 0.0006 Å
• α: 65.612 ± 0.005°
• β: 80.451 ± 0.004°
• γ: 89.034 ± 0.004°
• Cell volume: 1065.59 ± 0.11 ų
• Cell temperature: 180.05 ± 0.1 K
• Ambient diffraction temperature: 180.05 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0988
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No