Information card for entry 2231458

Structure parameters

• Chemical name: 3-[3-Methyl-4-(3-nitrobenzylideneamino)-5-sulfanylidene-4,5-dihydro-1<i>H</i>- 1,2,4-triazol-1-yl]-1,3-diphenylpropan-1-one
• Formula: C25 H21 N5 O3 S
• Calculated formula: C25 H21 N5 O3 S
• SMILES: S=C1N(N=C(N1/N=C/c1cc(N(=O)=O)ccc1)C)C(CC(=O)c1ccccc1)c1ccccc1
• Title of publication: 3-[3-Methyl-4-(3-nitrobenzylideneamino)-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl]-1,3-diphenylpropan-1-one
• Authors of publication: Gao, Yan; Dong, Yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2482
• a: 9.0991 ± 0.001 Å
• b: 11.8026 ± 0.0015 Å
• c: 12.0649 ± 0.0016 Å
• α: 70.92 ± 0.01°
• β: 73.042 ± 0.012°
• γ: 85.883 ± 0.013°
• Cell volume: 1170.9 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.0441
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes