Information card for entry 2207217

Structure parameters

• Chemical name: N-[4-(N,N-Diethylamino)benzylidene]-4-phenyl- 5-(1H-1,2,4-triazol-1-yl)thiazol-2-amine
• Formula: C22 H22 N6 S
• Calculated formula: C22 H22 N6 S
• SMILES: s1c(n2ncnc2)c(nc1/N=C/c1ccc(N(CC)CC)cc1)c1ccccc1
• Title of publication: <i>N</i>-[4-(<i>N</i>,<i>N</i>-Diethylamino)benzylidene]-4-phenyl-5-(1<i>H</i>-1,2,4-triazol-1-yl)thiazol-2-amine
• Authors of publication: Zhou, Xin; Shao, Ling; Jin, Zhong; Liu, Jian-Bing; Fang, Jian-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3765 - o3766
• a: 9.0753 ± 0.0016 Å
• b: 20.924 ± 0.004 Å
• c: 11.518 ± 0.002 Å
• α: 90°
• β: 108.639 ± 0.003°
• γ: 90°
• Cell volume: 2072.5 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.0998
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes