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Information card for entry 7213651
Preview
| Coordinates | 7213651.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H34 Co N6 O13 |
|---|---|
| Calculated formula | C40 H34 Co N6 O13 |
| SMILES | [Co]1234(OC(=O)c5[n]3c(cc(O)c5)C(=O)O1)OC(=O)c1[n]4c(cc(O)c1)C(=O)O2.[nH+]1c2ccccc2c(N)c2ccccc12.[nH+]1c2ccccc2c(N)c2ccccc12.O.O.O |
| Title of publication | Crystal engineering with coordination compounds of 2,6-dicarboxy-4-hydroxypyridine and 9-aminoacridine fragments driven by different nature of the face-to-face π⋯π stacking |
| Authors of publication | Eshtiagh-Hosseini, Hossein; Mirzaei, Masoud; Zarghami, Sara; Bauzá, Antonio; Frontera, Antonio; Mague, Joel T.; Habibi, Morteza; Shamsipur, Mojtaba |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 7 |
| Pages of publication | 1359 |
| a | 10.574 ± 0.003 Å |
| b | 23.672 ± 0.006 Å |
| c | 14.903 ± 0.004 Å |
| α | 90° |
| β | 104.379 ± 0.003° |
| γ | 90° |
| Cell volume | 3613.5 ± 1.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0485 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0838 |
| Weighted residual factors for all reflections included in the refinement | 0.0924 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7213651.cif |
| 180467 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/36. |
7213651.cif |
| 105147 | 2014-03-11 | cif/ Adding structures of 7213650, 7213651, 7213652, 7213653 via cif-deposit CGI script. |
7213651.cif |
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