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Information card for entry 4339478
Preview
| Coordinates | 4339478.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H34 Cl2 N6 O11 Zn |
|---|---|
| Calculated formula | C26 H34 Cl2 N6 O11 Zn |
| SMILES | [Zn]123456[n]7c8c(cccc8)[nH]c7C[N]71CC[O]4CC[O]5CC[N]2(CC[O]6CC7)Cc1[nH]c2ccccc2[n]31.Cl(=O)(=O)(=O)[O-].Cl(=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 | 11.05 ± 0.003 Å |
| b | 12.046 ± 0.003 Å |
| c | 13.57 ± 0.004 Å |
| α | 94.609 ± 0.006° |
| β | 109.246 ± 0.005° |
| γ | 112.763 ± 0.005° |
| Cell volume | 1527 ± 0.7 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1536 |
| Residual factor for significantly intense reflections | 0.0603 |
| Weighted residual factors for significantly intense reflections | 0.1242 |
| Weighted residual factors for all reflections included in the refinement | 0.1611 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4339478.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. |
4339478.cif |
| 117344 | 2014-06-14 | cif/ Adding structures of 4339477, 4339478 via cif-deposit CGI script. |
4339478.cif |
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Users of the data should acknowledge the original authors of the
structural data.