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Information card for entry 1543620
Preview
| Coordinates | 1543620.cif |
|---|---|
| Structure factors | 1543620.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')nickel(II) bis(perchlorate) hemihydrate |
|---|---|
| Formula | C30 H23 Cl2 N6 Ni O8.5 |
| Calculated formula | C30 H23 Cl2 N6 Ni O8.5 |
| SMILES | [Ni]1234([n]5ccccc5c5[n]1c(ccc5)c1[n]2cccc1)[n]1ccccc1c1[n]3c(ccc1)c1[n]4cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O |
| Title of publication | Bis(2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')nickel(II) bis(perchlorate) hemihydrate |
| Authors of publication | Anderer, Carolin; Näther, Christian; Bensch, Wolfgang |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 7 |
| Pages of publication | x161009 |
| a | 8.7733 ± 0.0002 Å |
| b | 8.8342 ± 0.0002 Å |
| c | 39.4158 ± 0.001 Å |
| α | 90° |
| β | 94.15 ± 0.002° |
| γ | 90° |
| Cell volume | 3046.92 ± 0.12 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0432 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.1037 |
| Weighted residual factors for all reflections included in the refinement | 0.1068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543620.cif 1543620.hkl |
| 185026 | 2016-08-05 | cif/ Updating files of 1543620 Original log message: Adding full bibliography for 1543620.cif. |
1543620.cif 1543620.hkl |
| 184293 | 2016-07-08 | cif/ hkl/ Adding structures of 1543620 via cif-deposit CGI script. |
1543620.cif 1543620.hkl |
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