Information card for entry 2243242

Structure parameters

• Chemical name: 3-(Adamantan-1-yl)-4-(2-bromo-4-fluorophenyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C18 H19 Br F N3 S
• Calculated formula: C18 H19 Br F N3 S
• SMILES: Brc1c(N2C(=S)NN=C2C23CC4CC(C2)CC(C3)C4)ccc(F)c1
• Title of publication: Synthesis and crystal structure of 3-(adamantan-1-yl)-4-(2-bromo-4-fluorophenyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Abdelrazeq, Alaa S.; Ghabbour, Hazem A.; El-Emam, Ali A.; Osman, Doaa Ahmed; Garcia-Granda, Santiago
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 2
• Pages of publication: 162 - 166
• a: 6.8473 ± 0.0001 Å
• b: 12.5587 ± 0.0002 Å
• c: 19.809 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1703.44 ± 0.04 ų
• Cell temperature: 150.6 ± 0.9 K
• Ambient diffraction temperature: 150.6 ± 0.9 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes