Information card for entry 2243431

Structure parameters

• Chemical name: <i>N</i>-{[4-(3-phenyl-4-sydnonylideneamino)-5-sulfanylidene-1<i>H</i>-1,2,4-triazol-3-yl]methyl}benzamide ethanol monosolvate
• Formula: C21 H21 N7 O4 S
• Calculated formula: C21 H21 N7 O4 S
• Title of publication: Two <i>N</i>-{[4-(3-aryl-4-sydnonylideneamino)-5-sulfanylidene-1<i>H</i>-1,2,4-triazol-3-yl]methyl}benzamides as disordered ethanol monosolvates
• Authors of publication: Harish Chinthal, Chayanna; Yathirajan, Hemmige S.; Kadambar, Anish Kumar; Kalluraya, Balakrishna; Foro, Sabine; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 7
• Pages of publication: 1057 - 1061
• a: 8.6313 ± 0.0006 Å
• b: 10.8378 ± 0.0009 Å
• c: 13.384 ± 0.001 Å
• α: 66.645 ± 0.008°
• β: 79.287 ± 0.008°
• γ: 85.151 ± 0.008°
• Cell volume: 1129.3 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0668
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes