Information card for entry 1544662

Structure parameters

• Chemical name: 4-Amino-3-[2-(9<i>H</i>-carbazol-9-yl)ethyl]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione dimethyl sulfoxide monosolvate
• Formula: C18 H21 N5 O S2
• Calculated formula: C18 H21 N5 O S2
• SMILES: S=C1NN=C(N1N)CCn1c2ccccc2c2ccccc12.S(=O)(C)C
• Title of publication: 4-Amino-3-[2-(9<i>H</i>-carbazol-9-yl)ethyl]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione dimethyl sulfoxide monosolvate
• Authors of publication: Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; El-Emary, Talaat I.; Albayati, Mustafa R.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 11
• Pages of publication: x161855
• a: 14.762 ± 0.0004 Å
• b: 7.3509 ± 0.0002 Å
• c: 17.9987 ± 0.0005 Å
• α: 90°
• β: 106.936 ± 0.001°
• γ: 90°
• Cell volume: 1868.41 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0476
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes