Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1519924
Preview
| Coordinates | 1519924.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary. |
1519924.cif |
| 141412 | 2015-07-09 | cif/ Updating files of 1519924 Original log message: Adding full bibliography for 1519924.cif. |
1519924.cif |
| 137267 | 2015-05-23 | cif/ Adding structures of 1519924 via cif-deposit CGI script. |
1519924.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.