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Information card for entry 1516881
Preview
| Coordinates | 1516881.cif |
|---|---|
| External links | PubChem |
| Formula | C19 H22 Cu N4 O12 Zn |
|---|---|
| Calculated formula | C19 H22 Cu N4 O12 Zn |
| SMILES | OC1C[N]2[Cu]34[N](=Cc5cccc6c5[O]3[Zn]3([OH2])(ON(=O)=O)([O](c5c([O]43)c(C=2)ccc5)C)[O]6C)C1.O=N(=O)[O-] |
| Title of publication | Diversity in supramolecular self-assembly through hydrogen-bonding interactions of non-coordinated aliphatic -OH group in a series of heterodinuclear CuIIM (M = NaI, ZnII, HgII, SmIII, BiIII, PbII and CdII) |
| Authors of publication | Malay Dolai; Tarun Mistri; Anangamohan Panja; Mahammad Ali |
| Journal of publication | Inorganica Chimica Acta |
| Year of publication | 2013 |
| Journal volume | 399 |
| Pages of publication | 95 - 104 |
| a | 8.7696 ± 0.0003 Å |
| b | 11.3057 ± 0.0004 Å |
| c | 12.4018 ± 0.0004 Å |
| α | 111.288 ± 0.002° |
| β | 92.058 ± 0.002° |
| γ | 97.833 ± 0.002° |
| Cell volume | 1130.14 ± 0.07 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0618 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.1008 |
| Weighted residual factors for all reflections included in the refinement | 0.113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516881.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516881.cif |
| 119576 | 2014-07-07 | cif/ Adding structures of 1516881 via cif-deposit CGI script. |
1516881.cif |
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Users of the data should acknowledge the original authors of the
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