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Information card for entry 7027749
Preview
| Coordinates | 7027749.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H22 Cd N6 O8 |
|---|---|
| Calculated formula | C23 H22 Cd N6 O8 |
| SMILES | [Cd]1234(ON(=O)=O)([O]=N(=O)O1)[n]1c5cccc1C=[N]2c1ccccc1OCC[NH]3CCOc1ccccc1[N]4=C5 |
| Title of publication | Zinc and cadmium complexes of an 18-membered N4O2 oxaaza-Schiff base macrocycle and the corresponding reduced form † |
| Authors of publication | Adams, Harry; Bastida, Rufina; Fenton, David E.; Macías, Alejandro; Spey, Sharon E.; Valencia, Laura |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 1999 |
| Journal issue | 23 |
| Pages of publication | 4131 |
| a | 7.9479 ± 0.0013 Å |
| b | 12.605 ± 0.002 Å |
| c | 23.682 ± 0.004 Å |
| α | 90° |
| β | 95.467 ± 0.018° |
| γ | 90° |
| Cell volume | 2361.7 ± 0.7 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0478 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0897 |
| Weighted residual factors for all reflections included in the refinement | 0.0952 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.983 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7027749.cif |
| 179983 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/77. |
7027749.cif |
| 95719 | 2014-01-28 | cif/ Adding structures of 7027748, 7027749, 7027750, 7027751, 7027752, 7027753 via cif-deposit CGI script. |
7027749.cif |
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Users of the data should acknowledge the original authors of the
structural data.