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Information card for entry 7210320
Preview
| Coordinates | 7210320.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H40 N6 Ni O14 |
|---|---|
| Calculated formula | C40 H40 N6 Ni O14 |
| SMILES | c1cc(c[n]2[Ni]3([OH2])([n]4c(C(=O)O3)ccc(c4)C(=O)[O-])(OC(=O)c12)[OH2])C(=O)[O-].c1(c2ccccc2[nH+]c2ccccc12)N.O.O.c1(c2ccccc2[nH+]c2ccccc12)N.O.O |
| Title of publication | Insight into the connecting roles of interaction synthons and water clusters within different transition metal coordination compounds of pyridine-2,5-dicarboxylic acid: experimental and theoretical studies |
| Authors of publication | Eshtiagh-Hosseini, Hossein; Mirzaei, Masoud; Biabani, Marzieh; Lippolis, Vito; Chahkandi, Mohammad; Bazzicalupi, Carla |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 34 |
| Pages of publication | 6752 |
| a | 30.58 ± 0.002 Å |
| b | 8.0664 ± 0.0003 Å |
| c | 16.7188 ± 0.0009 Å |
| α | 90° |
| β | 116.268 ± 0.007° |
| γ | 90° |
| Cell volume | 3698.2 ± 0.4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0586 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.1147 |
| Weighted residual factors for all reflections included in the refinement | 0.1256 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
7210320.cif |
| 180434 | 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 7/21/03. |
7210320.cif |
| 87597 | 2013-08-27 | cif/ Adding structures of 7210318, 7210319, 7210320, 7210321, 7210322 via cif-deposit CGI script. |
7210320.cif |
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