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Information card for entry 7220935
Preview
| Coordinates | 7220935.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H20 Cu N10 O10 |
|---|---|
| Calculated formula | C22 H20 Cu N10 O10 |
| SMILES | C12Nc3ccccc3N2c2nccc[n]2[Cu]2([O]=1)([OH2])([n]1c(N3C(Nc4ccccc34)=[O]2)nccc1)[OH2].N(=O)(=O)[O-].N(=O)(=O)[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 | 7.0438 ± 0.0007 Å |
| b | 7.8981 ± 0.0007 Å |
| c | 12.0293 ± 0.0011 Å |
| α | 81.397 ± 0.003° |
| β | 89.396 ± 0.003° |
| γ | 67.424 ± 0.003° |
| Cell volume | 610.18 ± 0.1 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 | 0.0486 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.1092 |
| Weighted residual factors for all reflections included in the refinement | 0.1157 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| 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. |
7220935.cif |
| 153108 | 2015-08-08 | cif/ Updating files of 7220931, 7220932, 7220933, 7220934, 7220935 Original log message: Adding full bibliography for 7220931--7220935.cif. |
7220935.cif |
| 139835 | 2015-07-01 | cif/ Adding structures of 7220931, 7220932, 7220933, 7220934, 7220935 via cif-deposit CGI script. |
7220935.cif |
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