Information card for entry 7243528

Structure parameters

• Chemical name: 1-Tert-Butyl-3-phenyl-4-(2,4-difluorophenyl)-1,2,4-triazolium perchlorate
• Formula: C18 H18 Cl F2 N3 O4
• Calculated formula: C18 H18 Cl F2 N3 O4
• Title of publication: Halogen-containing heteroaromatic carbenes of the 1,2,4-triazole series and their transformations
• Authors of publication: Glinyanaya, Nataliya V.; Rayenko, Gennady F.; Korotkikh, Nikolai I.; Rusanov, Eduard B.; Ryabitsky, Alexey B.; Shvaika, Oles P.
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 49
• Pages of publication: 30841 - 30848
• a: 10.248 ± 0.002 Å
• b: 9.092 ± 0.002 Å
• c: 20.307 ± 0.006 Å
• α: 90°
• β: 92.102 ± 0.009°
• γ: 90°
• Cell volume: 1890.8 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1166
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.2023
• Weighted residual factors for all reflections included in the refinement: 0.2327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No