Information card for entry 2234097

Structure parameters

• Chemical name: 4-Bromobenzoic acid‒6-(4-bromophenyl)-3-methyl-1,2,4- triazolo[3,4-<i>b</i>][1,3,4]thiadiazole (1/1)
• Formula: C17 H12 Br2 N4 O2 S
• Calculated formula: C17 H12 Br2 N4 O2 S
• SMILES: Brc1ccc(c2nn3c(nnc3s2)C)cc1.Brc1ccc(cc1)C(=O)O
• Title of publication: 4-Bromobenzoic acid‒6-(4-bromophenyl)-3-methyl-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole (1/1)
• Authors of publication: Kapoor, Kamini; Gupta, Vivek K.; Paul, Satya; Sahi, Seema; Kant, Rajni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1185 - o1186
• a: 7.7592 ± 0.0003 Å
• b: 8.0634 ± 0.0004 Å
• c: 14.9076 ± 0.0007 Å
• α: 94.09 ± 0.004°
• β: 92.961 ± 0.003°
• γ: 99.326 ± 0.004°
• Cell volume: 916.13 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0897
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes