Information card for entry 2218945

Structure parameters

• Chemical name: 4-[(<i>E</i>)-2-Furylmethyleneamino]-3-phenyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C13 H10 N4 O S
• Calculated formula: C13 H10 N4 O S
• SMILES: S=C1NN=C(N1/N=C/c1occc1)c1ccccc1
• Title of publication: 4-[(<i>E</i>)-2-Furylmethyleneamino]-3-phenyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Fun, Hoong-Kun; Jebas, Samuel Robinson; Sujith, K. V.; Patil, P. S.; Kalluraya, B.; Dharmaprakash, S. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1528 - o1529
• a: 27.4006 ± 0.0006 Å
• b: 11.494 ± 0.0003 Å
• c: 7.7886 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2452.96 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0728
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes