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Information card for entry 4501173
Preview
| Coordinates | 4501173.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H22 N6 O8 Zn |
|---|---|
| Calculated formula | C20 H22 N6 O8 Zn |
| SMILES | [Zn]1(ON(=O)=O)(ON(=O)=O)[n]2c3c(n(c2)CCOCCOCCn2c4c([n]1c2)cccc4)cccc3 |
| Title of publication | Zinc(II), Cobalt(II), and Copper(II) Complexes Based on Dibenzimidazolyl Bidentate Ligands with Oligoether Linkers: Crystal Structure and Weak Interactions |
| Authors of publication | Liu, Qing-Xiang; Zhao, Zhi-Xiang; Zhao, Xiao-Jun; Yao, Zhao-Quan; Li, Shu-Juan; Wang, Xiu-Guang |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 11 |
| Pages of publication | 4933 |
| a | 10.0385 ± 0.0007 Å |
| b | 12.6413 ± 0.0009 Å |
| c | 19.0514 ± 0.0013 Å |
| α | 90° |
| β | 100.067 ± 0.001° |
| γ | 90° |
| Cell volume | 2380.4 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0434 |
| Residual factor for significantly intense reflections | 0.0314 |
| Weighted residual factors for significantly intense reflections | 0.0737 |
| Weighted residual factors for all reflections included in the refinement | 0.0799 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4501173.cif |
| 179542 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/11. |
4501173.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4501173.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501173.cif |
| 34792 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4501173 via cif-deposit CGI script. |
4501173.cif |
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