Information card for entry 2234702

Structure parameters

• Chemical name: (<i>Z</i>)-7-[2-(4-Bromophenyl)hydrazin-1-ylidene]-6-methyl-3-(pyridin-4-yl)-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine
• Formula: C16 H12 Br N7 S
• Calculated formula: C16 H12 Br N7 S
• SMILES: Brc1ccc(N/N=C2\Sc3n(N=C2C)c(nn3)c2ccncc2)cc1
• Title of publication: (<i>Z</i>)-7-[2-(4-Bromophenyl)hydrazin-1-ylidene]-6-methyl-3-(pyridin-4-yl)-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine
• Authors of publication: Fun, Hoong-Kun; Chantrapromma, Suchada; Bhat, Mashooq A.; Abdel-Aziz, Hatem A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1512 - o1513
• a: 17.9868 ± 0.0007 Å
• b: 10.383 ± 0.0003 Å
• c: 21.2154 ± 0.0006 Å
• α: 90°
• β: 124.671 ± 0.002°
• γ: 90°
• Cell volume: 3258.6 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1284
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes