Information card for entry 7153966

Structure parameters

• Formula: C19 H17 Fe N O
• Calculated formula: C19 H17 Fe N O
• SMILES: C(C)(c1nc2c(cccc2)o1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• Title of publication: Copper-catalyzed direct alkylation of 1,3-azoles with N-tosylhydrazones bearing a ferrocenyl group: a novel method for the synthesis of ferrocenyl-based ligands.
• Authors of publication: Teng, Qiang; Hu, Jianfeng; Ling, Li; Sun, Ranfeng; Dong, Junyang; Chen, Shufeng; Zhang, Hao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 39
• Pages of publication: 7721 - 7727
• a: 6.121 ± 0.005 Å
• b: 30.224 ± 0.005 Å
• c: 8.524 ± 0.005 Å
• α: 90 ± 0.005°
• β: 104.105 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1529.4 ± 1.6 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 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: 0.0997
• Residual factor for significantly intense reflections: 0.0965
• Weighted residual factors for significantly intense reflections: 0.1923
• Weighted residual factors for all reflections included in the refinement: 0.1937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No