Information card for entry 2230043

Structure parameters

• Common name: 4-(2-{[4-Amino-6-(4-nitrobenzyl)-5-oxo-4,5-dihydro-1,2,4- triazin-3-yl]sulfanyl}acetyl)-3-phenylsydnone
• Chemical name: 4-(2-{[4-Amino-6-(4-nitrobenzyl)-5-oxo-4,5-dihydro-1,2,4- triazin-3-yl]sulfanyl}acetyl)-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate
• Formula: C20 H15 N7 O6 S
• Calculated formula: C20 H15 N7 O6 S
• SMILES: S(CC(=O)C1=N(=NOC1=O)c1ccccc1)c1n(N)c(=O)c(nn1)Cc1ccc(N(=O)=O)cc1
• Title of publication: 4-(2-{[4-Amino-6-(4-nitrobenzyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfanyl}acetyl)-3-phenylsydnone
• Authors of publication: Fun, Hoong-Kun; Rosli, Mohd Mustaqim; Nithinchandra; Kalluraya, Balakrishna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1196
• a: 6.4071 ± 0.0001 Å
• b: 10.1629 ± 0.0002 Å
• c: 17.1521 ± 0.0003 Å
• α: 106.372 ± 0.001°
• β: 92.4 ± 0.001°
• γ: 97.551 ± 0.001°
• Cell volume: 1058.61 ± 0.03 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 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: 0.0713
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes