Information card for entry 2023533

Structure parameters

• Chemical name: 5-Methyl-2-[(1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole
• Formula: C6 H5 N3 S3
• Calculated formula: C6 H5 N3 S3
• Title of publication: Synthesis, crystal structure and Hirshfeld surface analysis of 5-methyl-2-[(1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole
• Authors of publication: Kinshakova, Ekaterina; Torambetov, Batirbay; Bharty, Manoj K.; Atashov, Aziz; Rasulov, Abdusamat; Kadirova, Shakhnoza; Gonnade, Rajesh G.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 7
• a: 10.6463 ± 0.0002 Å
• b: 7.7151 ± 0.0002 Å
• c: 11.1774 ± 0.0003 Å
• α: 90°
• β: 103.272 ± 0.001°
• γ: 90°
• Cell volume: 893.56 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• 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: 0.0407
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No