Information card for entry 2206161

Structure parameters

• Chemical name: 2-Amino-4-(ferrocenyl)-5-(1H-1,2,4-triazol-1-yl)-1,3-thiazole
• Formula: C15 H13 Fe N5 S
• Calculated formula: C15 H13 Fe N5 S
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[c]81c1nc(sc1n1ncnc1)N
• Title of publication: 2-Amino-4-(ferrocenyl)-5-(1<i>H</i>-1,2,4-triazol-1-yl)-1,3-thiazole
• Authors of publication: Shao, Ling; Hu, Yan; Zhou, Xin; Zhang, Qing; Jin, Zhong; Liu, Jian-Bing; Fang, Jian-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: m1269 - m1271
• a: 7.507 ± 0.005 Å
• b: 20.018 ± 0.014 Å
• c: 9.6 ± 0.007 Å
• α: 90°
• β: 103.33 ± 0.011°
• γ: 90°
• Cell volume: 1403.8 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0917
• 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