Information card for entry 2231946

Structure parameters

• Chemical name: (<i>E</i>)-4-{[(3-Propyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol- 4-yl)imino]methyl}-3-(<i>p</i>-tolyl)-1,2,3-oxadiazol-3-ium-5-olate
• Formula: C15 H16 N6 O2 S
• Calculated formula: C15 H16 N6 O2 S
• Title of publication: (<i>E</i>)-4-{[(3-Propyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-yl)imino]methyl}-3-(<i>p</i>-tolyl)-1,2,3-oxadiazol-3-ium-5-olate
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Nithinchandra; Kalluraya, Balakrishna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2668 - o2669
• a: 13.422 ± 0.0011 Å
• b: 6.2411 ± 0.0005 Å
• c: 21.1374 ± 0.0016 Å
• α: 90°
• β: 104.575 ± 0.002°
• γ: 90°
• Cell volume: 1713.7 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.059
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes