Information card for entry 1565419

Structure parameters

• Formula: C20 H18 Fe N4 O3
• Calculated formula: C20 H18 Fe N4 O3
• SMILES: [Fe]12345678([cH]9[cH]3[c]2([cH]1[cH]69)Cn1nnc(COc2ccc(N(=O)=O)cc2)c1)[cH]1[cH]5[cH]8[cH]4[cH]71
• 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: 21.858 ± 0.004 Å
• b: 7.8241 ± 0.0014 Å
• c: 10.398 ± 0.002 Å
• α: 90°
• β: 94.015 ± 0.007°
• γ: 90°
• Cell volume: 1773.9 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.033
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No