Information card for entry 8107052

Structure parameters

• Formula: C13 H7 Cl N4 S2
• Calculated formula: C13 H7 Cl N4 S2
• Title of publication: Crystal structure of 6-(4-chlorophenyl)-3-(thiophen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]-thiadiazole, C13H7ClN4S2
• Authors of publication: Al-Omary, Fatmah A. M.; Ghabbour, Hazem A.; AlRabiah, Haitham; Al-Wahaibi, Lamya H.; El-Emam, Ali A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 3
• Pages of publication: 931 - 932
• a: 10.2342 ± 0.0009 Å
• b: 11.9953 ± 0.001 Å
• c: 12.098 ± 0.0009 Å
• α: 90°
• β: 116.283 ± 0.006°
• γ: 90°
• Cell volume: 1331.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0878
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No