Information card for entry 2218948

Structure parameters

• Common name: 4-(4-Bromobenzylideneamino)-3-{1-[4-(2-methylpropyl)phenyl]ethyl}-1- (morpholinomethyl)-1<i>H</i>-1,2,4-triazole-5(4H)-thione
• Formula: C26 H32 Br N5 O S
• Calculated formula: C26 H32 Br N5 O S
• SMILES: Brc1ccc(cc1)/C=N/N1C(=S)N(N=C1C(c1ccc(cc1)CC(C)C)C)CN1CCOCC1
• Title of publication: 4-(4-Bromobenzylideneamino)-3-{1-[4-(2-methylpropyl)phenyl]ethyl}-1-(morpholinomethyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Fun, Hoong-Kun; Jebas, Samuel Robinson; Patil, P. S.; Kalluraya, B.; Muralidharan, A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1570 - o1571
• a: 10.1381 ± 0.0001 Å
• b: 17.0356 ± 0.0002 Å
• c: 17.2077 ± 0.0002 Å
• α: 64.168 ± 0.001°
• β: 79.773 ± 0.001°
• γ: 78.816 ± 0.001°
• Cell volume: 2609.55 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes