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Information card for entry 7220931
Preview
| Coordinates | 7220931.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H16 Cu N10 O6 |
|---|---|
| Calculated formula | C22 H16 Cu N10 O6 |
| SMILES | c1[n](c2ccccc2n1c1ncccn1)[Cu]12(ON(=[O]1)=O)([n]1cn(c3c1cccc3)c1ncccn1)ON(=[O]2)=O |
| Title of publication | Synthesis, X-ray characterization and DFT studies of N-benzimidazolyl-pyrimidine‒M(ii) complexes (M = Cu, Co and Ni): the prominent role of π-hole and anion‒π interactions |
| Authors of publication | Cañellas, Santiago; Bauzá, Antonio; Lancho, Aïda; García-Raso, Angel; Fiol, Joan J.; Molins, Elies; Ballester, Pablo; Frontera, Antonio |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 31 |
| Pages of publication | 5987 |
| a | 7.715 ± 0.0012 Å |
| b | 8.258 ± 0.0013 Å |
| c | 9.594 ± 0.0016 Å |
| α | 115.02 ± 0.005° |
| β | 92.541 ± 0.005° |
| γ | 90.02 ± 0.005° |
| Cell volume | 553.21 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.067 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.0886 |
| Weighted residual factors for all reflections included in the refinement | 0.0965 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 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. |
7220931.cif |
| 153108 | 2015-08-08 | cif/ Updating files of 7220931, 7220932, 7220933, 7220934, 7220935 Original log message: Adding full bibliography for 7220931--7220935.cif. |
7220931.cif |
| 139835 | 2015-07-01 | cif/ Adding structures of 7220931, 7220932, 7220933, 7220934, 7220935 via cif-deposit CGI script. |
7220931.cif |
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Users of the data should acknowledge the original authors of the
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