Information card for entry 1519924

Structure parameters

• Formula: C25 H21 Fe N3
• Calculated formula: C25 H21 Fe N3
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[c]7([cH]6[cH]12)c1c(c2ccccc2)n(Cc2ccccc2)nn1
• Title of publication: Cu/Pd-Catalyzed, Three-Component Click Reaction of Azide, Alkyne, and Aryl Halide: One-Pot Strategy toward Trisubstituted Triazoles.
• Authors of publication: Wei, Fang; Li, Haoyu; Song, Chuanling; Ma, Yudao; Zhou, Ling; Tung, Chen-Ho; Xu, Zhenghu
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 11
• Pages of publication: 2860 - 2863
• a: 10.9392 ± 0.0004 Å
• b: 8.3314 ± 0.0003 Å
• c: 22.5089 ± 0.0008 Å
• α: 90°
• β: 102.759 ± 0.003°
• γ: 90°
• Cell volume: 2000.78 ± 0.13 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No