Information card for entry 2205502

Structure parameters

• Chemical name: 4-Phenyl-1-(1H-1,2,4-triazol-3-ylcarbonyl)thiosemicarbazide
• Formula: C10 H10 N6 O S
• Calculated formula: C10 H10 N6 O S
• SMILES: S=C(NNC(=O)c1n[nH]cn1)Nc1ccccc1
• Title of publication: 4-Phenyl-1-(1<i>H</i>-1,2,4-triazol-3-ylcarbonyl)thiosemicarbazide
• Authors of publication: Ding-Ben Chen; Ling Huang; Fu-You Pan; Jian-Guo Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o836 - o837
• a: 12.1981 ± 0.001 Å
• b: 10.1097 ± 0.0008 Å
• c: 19.9112 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2455.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes