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Information card for entry 7210796
Preview
| Coordinates | 7210796.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H17 N3 Ni O8 |
|---|---|
| Calculated formula | C20 H17 N3 Ni O8 |
| SMILES | [Ni]123([OH]C(O)(c4[n]1cccc4)c1[n]3cccc1)(OC(=O)c1[n]2cc(cc1)C(=O)[O-])[OH]C.OC |
| Title of publication | Host–guest chemistry of NiII coordination compounds with PDC and (py)2CO: reversible crystal-to-amorphous transformations induced by solvent exchange |
| Authors of publication | Calderón-Casado, Ainhoa; Barandika, Gotzone; Bazán, Begoña; Urtiaga, Miren-Karmele; Arriortua, María-Isabel |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 25 |
| Pages of publication | 5134 |
| a | 8.23 ± 0.003 Å |
| b | 10.54 ± 0.004 Å |
| c | 14.14 ± 0.003 Å |
| α | 97.46 ± 0.02° |
| β | 99.97 ± 0.03° |
| γ | 109.71 ± 0.03° |
| Cell volume | 1113.6 ± 0.7 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.1112 |
| Residual factor for significantly intense reflections | 0.0717 |
| Weighted residual factors for significantly intense reflections | 0.1756 |
| Weighted residual factors for all reflections included in the refinement | 0.2121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| 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. |
7210796.cif |
| 180438 | 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 7/21/07. |
7210796.cif |
| 90125 | 2013-11-17 | cif/ Adding structures of 7210795, 7210796, 7210797, 7210798 via cif-deposit CGI script. |
7210796.cif |
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Users of the data should acknowledge the original authors of the
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