Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020288
Preview
| Coordinates | 2020288.cif |
|---|---|
| Structure factors | 2020288.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(2-{1-[(2,4,6-trimethylphenyl)imino]ethyl}pyrrol-1-ido-\ κ^2^<i>N</i>,<i>N</i>')nickel(II) |
|---|---|
| Formula | C30 H34 N4 Ni |
| Calculated formula | C30 H34 N4 Ni |
| SMILES | c1(c(cc(cc1C)C)C)[N]1=C(c2cccn2[Ni]21n1cccc1C(=[N]2c1c(cc(cc1C)C)C)C)C |
| Title of publication | Bis(2-{1-[(2,4,6-trimethylphenyl)imino]ethyl}pyrrol-1-ido-κ^2^<i>N</i>,<i>N</i>')nickel(II): a supramolecular structure formed by C—H···π(arene) hydrogen bonds |
| Authors of publication | Su, Bi-Yun; Li, Xiao-Teng; Wang, Jia-Xiang; Wang, Xu-Dong |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| a | 7.2045 ± 0.001 Å |
| b | 15.049 ± 0.002 Å |
| c | 12.1405 ± 0.0016 Å |
| α | 90° |
| β | 91.65 ± 0.002° |
| γ | 90° |
| Cell volume | 1315.7 ± 0.3 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0552 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0958 |
| Weighted residual factors for all reflections included in the refinement | 0.1046 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181872 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/02 |
2020288.cif 2020288.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2020288.cif 2020288.hkl |
| 170206 | 2015-11-08 | cif/ hkl/ Adding structures of 2020288 via cif-deposit CGI script. |
2020288.cif 2020288.hkl |
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.