Information card for entry 2218943

Structure parameters

• Chemical name: 4-[(<i>E</i>)-4-Bromobenzylideneamino]-3-methyl-1<i>H</i>-1,2,4-triazole-5(3H)-thione
• Formula: C10 H9 Br N4 S
• Calculated formula: C10 H9 Br N4 S
• SMILES: Brc1ccc(cc1)/C=N/N1C(=S)NN=C1C
• Title of publication: 4-[(<i>E</i>)-4-Bromobenzylideneamino]-3-methyl-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.; Muralidharan, A.; Dharmaprakash, S. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1509
• a: 6.9239 ± 0.0005 Å
• b: 7.6072 ± 0.0005 Å
• c: 11.5982 ± 0.0008 Å
• α: 82.453 ± 0.005°
• β: 88.339 ± 0.005°
• γ: 68.204 ± 0.004°
• Cell volume: 562.18 ± 0.07 ų
• Cell temperature: 100 ± 0.1 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: 0.0647
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes