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Information card for entry 7213653
Preview
| Coordinates | 7213653.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H36 Cd N6 O14 |
|---|---|
| Calculated formula | C40 H36 Cd N6 O14 |
| SMILES | [Cd]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.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 | 12.058 ± 0.0012 Å |
| b | 13.9067 ± 0.0014 Å |
| c | 14.0032 ± 0.0015 Å |
| α | 111.967 ± 0.001° |
| β | 115.126 ± 0.001° |
| γ | 94.003 ± 0.002° |
| Cell volume | 1897.1 ± 0.3 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 | 0.0337 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.086 |
| Weighted residual factors for all reflections included in the refinement | 0.0874 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| 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. |
7213653.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. |
7213653.cif |
| 105147 | 2014-03-11 | cif/ Adding structures of 7213650, 7213651, 7213652, 7213653 via cif-deposit CGI script. |
7213653.cif |
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