Information card for entry 2218360

Structure parameters

• Common name: 4-(4-Bromobenzylideneamino)-1-(diphenylaminomethyl)-3-[1-(4- isobutylphenyl)ethyl]-1H-1,2,4-triazole-5(4H)-thione
• Chemical name: 4-(4-Bromobenzylideneamino)-1-(diphenylaminomethyl)-3-[1-(4- isobutylphenyl)ethyl]-1H-1,2,4-triazole-5(4H)-thione
• Formula: C34 H34 Br N5 S
• Calculated formula: C34 H34 Br N5 S
• SMILES: Brc1ccc(/C=N/N2C(=S)N(N=C2C(c2ccc(cc2)CC(C)C)C)CN(c2ccccc2)c2ccccc2)cc1
• Title of publication: 4-(4-Bromobenzylideneamino)-1-(diphenylaminomethyl)-3-[1-(4-isobutylphenyl)ethyl]-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: 6
• Pages of publication: o1001 - o1002
• a: 10.9672 ± 0.0001 Å
• b: 9.7833 ± 0.0001 Å
• c: 28.621 ± 0.0003 Å
• α: 90°
• β: 105.966 ± 0.001°
• γ: 90°
• Cell volume: 2952.44 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0958
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes