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Information card for entry 7210798
Preview
| Coordinates | 7210798.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H19 N3 Ni O9 |
|---|---|
| Calculated formula | C18 H19 N3 Ni O9 |
| SMILES | c12ccc(c[n]2[Ni]23([n]4ccccc4C(c4cccc[n]24)([OH]3)O)(OC1=O)[OH2])C(=O)[O-].O.O |
| 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 | 8.8297 ± 0.0001 Å |
| b | 7.4138 ± 0.0001 Å |
| c | 29.8081 ± 0.0004 Å |
| α | 90° |
| β | 96.841 ± 0.001° |
| γ | 90° |
| Cell volume | 1937.39 ± 0.04 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 | 0.0449 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.0982 |
| Weighted residual factors for all reflections included in the refinement | 0.0991 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 1.54184 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. |
7210798.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. |
7210798.cif |
| 90125 | 2013-11-17 | cif/ Adding structures of 7210795, 7210796, 7210797, 7210798 via cif-deposit CGI script. |
7210798.cif |
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