Information card for entry 7153915

Structure parameters

• Formula: C17 H15 Fe N4
• Calculated formula: C17 H14 Fe N4
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]8[c]7([cH]6[cH]51)c1nnn(c2ccccn2)c1
• Title of publication: Pyridine-phosphinimine ligand-accelerated Cu(i)-catalyzed azide-alkyne cycloaddition for preparation of 1-(pyridin-2-yl)-1,2,3-triazole derivatives.
• Authors of publication: Sun, Ranfeng; Wang, Huangdong; Hu, Jianfeng; Zhao, Jiudong; Zhang, Hao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 31
• Pages of publication: 5954 - 5963
• a: 5.8931 ± 0.0013 Å
• b: 20.199 ± 0.004 Å
• c: 11.95 ± 0.003 Å
• α: 90°
• β: 92.215 ± 0.004°
• γ: 90°
• Cell volume: 1421.4 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0436
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No