Information card for entry 8105245

Structure parameters

• Formula: C22 H18 N2 O4 S3
• Calculated formula: C22 H18 N2 O4 S3
• SMILES: S(/C(=C(O)\c1ccccc1)C(=O)C)c1sc(S/C(=C(O)\c2ccccc2)C(=O)C)nn1
• Title of publication: Crystal structure of (3E,3′E)-3,3′-((1,3,4-thiadiazole-2,5-diyl)bis(sulfanediyl))bis(4-hydroxy-4-phenylbut-3-en-2-one), C22H18N2O4S3
• Authors of publication: Zeng, Jieqiong; Zuo, Zhenyu; Huang, Weiping; Huang, Shaojun
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 3
• Pages of publication: 645 - 646
• a: 9.632 ± 0.002 Å
• b: 10 ± 0.003 Å
• c: 22.76 ± 0.006 Å
• α: 90°
• β: 93.196 ± 0.018°
• γ: 90°
• Cell volume: 2188.8 ± 1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No