Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7031841
Preview
| Coordinates | 7031841.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H16 Cu3 I3 N10 |
|---|---|
| Calculated formula | C22 H16 Cu3 I3 N10 |
| SMILES | [I]1[Cu](I)[I][Cu]234n5ccc6c7cccc8[n]7[Cu]1(n1ccc(c7cccc([n]37)n3ccc[n]43)[n]21)([n]56)[n]1n8ccc1 |
| Title of publication | Syntheses and structures of copper complexes of 3-(6-(1H-pyrazol-1-yl)pyridin-2-yl)pyrazol-1-ide and their excellent performance in the syntheses of nitriles and aldehydes. |
| Authors of publication | Tan, Da-Wei; Xie, Jing-Bo; Li, Qi; Li, Hong-Xi; Li, Jun-Chi; Li, Hai-Yan; Lang, Jian-Ping |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 37 |
| Pages of publication | 14061 - 14071 |
| a | 16.17 ± 0.005 Å |
| b | 10.516 ± 0.003 Å |
| c | 16.232 ± 0.005 Å |
| α | 90° |
| β | 108.588 ± 0.008° |
| γ | 90° |
| Cell volume | 2616.2 ± 1.4 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0408 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.082 |
| Weighted residual factors for all reflections included in the refinement | 0.0863 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180024 (current) | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/18. |
7031841.cif |
| 123483 | 2014-09-08 | cif/ Updating files of 7031837, 7031838, 7031839, 7031840, 7031841 Original log message: Adding full bibliography for 7031837--7031841.cif. |
7031841.cif |
| 120984 | 2014-07-31 | cif/ Adding structures of 7031837, 7031838, 7031839, 7031840, 7031841 via cif-deposit CGI script. |
7031841.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.