Information card for entry 1565420

Structure parameters

• Formula: C21 H18 Fe N4 O4
• Calculated formula: C21 H18 Fe N4 O4
• SMILES: [Fe]12345678([c]9([cH]2[cH]4[cH]3[cH]19)Cn1nnc(COC(=O)c2c(N(=O)=O)cccc2)c1)[cH]1[cH]5[cH]7[cH]6[cH]81
• Title of publication: Novel ferrocene-based 1,2,3-triazolyl compounds: Synthesis, anti-migration properties and catalytic effects on oxidizers during combustion
• Authors of publication: Cheng, Wenqian; Shi, Xiaoling; Zhang, Yu; Jian, Yajun; Zhang, Guofang
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 502
• Pages of publication: 119374
• a: 5.5889 ± 0.0014 Å
• b: 31.929 ± 0.009 Å
• c: 10.698 ± 0.004 Å
• α: 90°
• β: 90.976 ± 0.01°
• γ: 90°
• Cell volume: 1908.8 ± 1 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: 0.2407
• Residual factor for significantly intense reflections: 0.1514
• Weighted residual factors for significantly intense reflections: 0.3704
• Weighted residual factors for all reflections included in the refinement: 0.4328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.799
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No