Information card for entry 2229845

Structure parameters

• Chemical name: 4-{(<i>Z</i>)-2-[(<i>E</i>)-Benzylidenehydrazinylidene]-3,6-dihydro- 2<i>H</i>-1,3,4-thiadiazin-5-yl}-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate
• Formula: C18 H14 N6 O2 S
• Calculated formula: C18 H14 N6 O2 S
• SMILES: S1/C(=N\N=C\c2ccccc2)NN=C(C1)C1=N(=NOC1=O)c1ccccc1
• Title of publication: 4-{(<i>Z</i>)-2-[(<i>E</i>)-Benzylidenehydrazinylidene]-3,6-dihydro-2<i>H</i>-1,3,4-thiadiazin-5-yl}-3-phenyl-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: 4
• Pages of publication: o977 - o978
• a: 6.8752 ± 0.0002 Å
• b: 10.1335 ± 0.0003 Å
• c: 12.7374 ± 0.0004 Å
• α: 78.578 ± 0.001°
• β: 88.984 ± 0.001°
• γ: 85.874 ± 0.001°
• Cell volume: 867.58 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes