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Information card for entry 7221855
Preview
| Coordinates | 7221855.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H27 Cu N7 O6 |
|---|---|
| Calculated formula | C32 H27 Cu N7 O6 |
| SMILES | c1[nH]c(c(c2ccccc2)[n]1[Cu]1(ON(=[O]1)=O)([n]1c[nH]c(c1c1ccccc1)c1ccccc1)ON(=O)=O)c1ccccc1.C(#N)C |
| Title of publication | Supramolecular features in the engineering of 3d metal complexes with phenyl-substituted imidazoles as ligands: the case of copper(ii) |
| Authors of publication | Kounavi, Konstantina A.; Kitos, Alexandros A.; Moushi, Eleni E.; Manos, Manolis J.; Papatriantafyllopoulou, Constantina; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 39 |
| Pages of publication | 7510 |
| a | 15.4267 ± 0.0006 Å |
| b | 18.0947 ± 0.0007 Å |
| c | 21.1309 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5898.5 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0879 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.0964 |
| Weighted residual factors for all reflections included in the refinement | 0.1039 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.968 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7221855.cif |
| 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. |
7221855.cif |
| 171025 | 2015-12-09 | cif/ Updating files of 7221845, 7221846, 7221847, 7221848, 7221849, 7221850, 7221851, 7221852, 7221853, 7221854, 7221855 Original log message: Adding full bibliography for 7221845--7221855.cif. |
7221855.cif |
| 153565 | 2015-08-21 | cif/ Adding structures of 7221845, 7221846, 7221847, 7221848, 7221849, 7221850, 7221851, 7221852, 7221853, 7221854, 7221855 via cif-deposit CGI script. |
7221855.cif |
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Users of the data should acknowledge the original authors of the
structural data.