Information card for entry 2232755

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>-Bis(quinolin-8-yl)-2,2'-[(1,3,4-thiadiazole- 2,5-diyl)bis(sulfanediyl)]diacetamide monohydrate
• Formula: C24 H20 N6 O3 S3
• Calculated formula: C24 H20 N6 O3 S3
• SMILES: S(c1sc(SCC(=O)Nc2c3ncccc3ccc2)nn1)CC(=O)Nc1c2ncccc2ccc1.O
• Title of publication: <i>N</i>,<i>N</i>-Bis(quinolin-8-yl)-2,2'-[(1,3,4-thiadiazole-2,5-diyl)bis(sulfanediyl)]diacetamide monohydrate
• Authors of publication: Li, Xiao-Feng; An, Yan; Huang, Qing-Hua; Wen, Yong-Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3291
• a: 10.8215 ± 0.0008 Å
• b: 10.2355 ± 0.0008 Å
• c: 21.551 ± 0.0016 Å
• α: 90°
• β: 90.068 ± 0.001°
• γ: 90°
• Cell volume: 2387.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0615
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes