Information card for entry 2229914

Structure parameters

• Common name: 4-{2-[2-(4-Chlorobenzylidene)hydrazinylidene]-3,6-dihydro-2<i>H</i>- 1,3,4-thiadiazin-5-yl}-3-phenylsydnone
• Chemical name: 4-{2-[2-(4-Chlorobenzylidene)hydrazinylidene]-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 H13 Cl N6 O2 S
• Calculated formula: C18 H13 Cl N6 O2 S
• SMILES: Clc1ccc(cc1)C=NN=C1SCC(=NN1)C1=N(=NOC1=O)c1ccccc1
• Title of publication: 4-{2-[2-(4-Chlorobenzylidene)hydrazinylidene]-3,6-dihydro-2<i>H</i>-1,3,4-thiadiazin-5-yl}-3-phenylsydnone
• Authors of publication: Fun, Hoong-Kun; Loh, Wan-Sin; Nithinchandra; Kalluraya, Balakrishna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1177 - o1178
• a: 7.318 ± 0.0003 Å
• b: 10.1567 ± 0.0005 Å
• c: 12.4721 ± 0.0006 Å
• α: 96.686 ± 0.001°
• β: 95.285 ± 0.001°
• γ: 95.229 ± 0.001°
• Cell volume: 911.92 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.047
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes