Information card for entry 2243064

Structure parameters

• Chemical name: 5-[(Prop-2-en-1-yl)sulfanyl]-1-[2-(trifluoromethyl)phenyl]-1<i>H</i>-tetrazole
• Formula: C11 H9 F3 N4 S
• Calculated formula: C11 H9 F3 N4 S
• SMILES: S(c1n(nnn1)c1ccccc1C(F)(F)F)CC=C
• Title of publication: Crystal structure, Hirshfeld surface analysis and computational studies of 5-[(prop-2-en-1-yl)sulfanyl]-1-[2-(trifluoromethyl)phenyl]-1<i>H</i>-tetrazole
• Authors of publication: Slyvka, Yurii; Goreshnik, Evgeny; Pokhodylo, Nazariy; Mys`kiv, Marian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 9
• Pages of publication: 1331 - 1335
• a: 7.6595 ± 0.0003 Å
• b: 20.9841 ± 0.0007 Å
• c: 7.8641 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1263.98 ± 0.08 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes