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Information card for entry 4339477
Preview
| Coordinates | 4339477.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H36 Cl2 N6 Ni O12 |
|---|---|
| Calculated formula | C26 H36 Cl2 N6 Ni O12 |
| SMILES | [Ni]12345[O]6CC[N]3(Cc3[n]4c4ccccc4[nH]3)CCOCC[N]2(CC[O]1CC6)Cc1[n]5c2ccccc2[nH]1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O |
| Title of publication | Seven-coordination versus six-coordination in divalent first-row transition-metal complexes derived from 1,10-diaza-15-crown-5. |
| Authors of publication | Vaiana, Lea; Regueiro-Figueroa, Martín; Mato-Iglesias, Marta; Platas-Iglesias, Carlos; Esteban-Gómez, David; de Blas, Andrés; Rodríguez-Blas, Teresa |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 20 |
| Pages of publication | 8271 - 8282 |
| a | 11.4318 ± 0.0003 Å |
| b | 17.0988 ± 0.0004 Å |
| c | 15.6524 ± 0.0004 Å |
| α | 90° |
| β | 92.266 ± 0.002° |
| γ | 90° |
| Cell volume | 3057.18 ± 0.13 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.1245 |
| Residual factor for significantly intense reflections | 0.0707 |
| Weighted residual factors for significantly intense reflections | 0.1581 |
| Weighted residual factors for all reflections included in the refinement | 0.1784 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4339477.cif |
| 179497 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/94. |
4339477.cif |
| 117344 | 2014-06-14 | cif/ Adding structures of 4339477, 4339478 via cif-deposit CGI script. |
4339477.cif |
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Users of the data should acknowledge the original authors of the
structural data.