Information card for entry 8107598

Structure parameters

• Formula: C13 H8 Br2 N2 O S2
• Calculated formula: C13 H8 Br2 N2 O S2
• SMILES: Brc1sc(c2oc(SCc3ccc(Br)cc3)nn2)cc1
• Title of publication: Crystal structure of 2-[(4-bromobenzyl)thio]-5-(5-bromothiophen-2-yl)-1,3,4-oxadiazole, C13H8Br2N2OS2
• Authors of publication: Al-Omary, Fatmah A. M.; Blacque, Olivier; Alanazi, Fahdah S.; Tiekink, Edward R. T.; El-Emam, Ali A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 5
• Pages of publication: 911 - 913
• a: 13.405 ± 0.0004 Å
• b: 4.7716 ± 0.0001 Å
• c: 11.7303 ± 0.0004 Å
• α: 90°
• β: 105.885 ± 0.003°
• γ: 90°
• Cell volume: 721.66 ± 0.04 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No