Information card for entry 2237901

Structure parameters

• Common name: 3-(<i>p</i>-Tolyl)-sydnone-4-thiosemicarbazone 1,4-dioxane hemisolvate
• Chemical name: 3-(4-Methylphenyl)-4-[(thiosemicarbazono)methyl]-1,2,3-oxadiazol-3-ium-5-olate 1,4-dioxane hemisolvate
• Formula: C13 H15 N5 O3 S
• Calculated formula: C13 H15 N5 O3 S
• SMILES: O1CCOCC1.S=C(N/N=C/C1C(=O)ON=N=1c1ccc(cc1)C)N
• Title of publication: 3-(4-Methylphenyl)-4-[(thiosemicarbazono)methyl]-1,2,3-oxadiazol-3-ium-5-olate 1,4-dioxane hemisolvate
• Authors of publication: Abdul Rahiman, M.; Ravikumar, G. N.; Loh, Wan-Sin; Razak, Ibrahim Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o727
• a: 7.7463 ± 0.0001 Å
• b: 9.3776 ± 0.0001 Å
• c: 10.4449 ± 0.0002 Å
• α: 79.689 ± 0.001°
• β: 87.168 ± 0.001°
• γ: 87.461 ± 0.001°
• Cell volume: 745.085 ± 0.019 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0416
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes