Information card for entry 2206985

Structure parameters

• Chemical name: N-benzylidene-4-(ferrocenyl)-5-(1H-1,2,4-triazol-1-yl)-1,3-thiazol-2-amine
• Formula: C22 H17 Fe N5 S
• Calculated formula: C22 H17 Fe N5 S
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[c]8([cH]7[cH]6[cH]51)c1nc(sc1n1ncnc1)\N=C/c1ccccc1
• Title of publication: <i>N</i>-Benzylidene-4-(ferrocenyl)-5-(1<i>H</i>-1,2,4-triazol-1-yl)-1,3-thiazol-2-amine
• Authors of publication: Hai-Bo Yu; Ling Shao; Zhong Jin; Jian-Bing Liu; Jian-Xin Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: m2031 - m2032
• a: 8.826 ± 0.004 Å
• b: 10.608 ± 0.005 Å
• c: 11.619 ± 0.005 Å
• α: 64.982 ± 0.007°
• β: 83.064 ± 0.008°
• γ: 83.425 ± 0.007°
• Cell volume: 976.1 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.0588
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes