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Information card for entry 4337272
Preview
| Coordinates | 4337272.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C54 H57 Dy2 N9 O12 S3 |
|---|---|
| Calculated formula | C54 H57 Dy2 N9 O12 S3 |
| SMILES | [Dy]123456([O]7[Dy]89%10%11([N](=Cc%12c([O]28)c([O]3C)ccc%12)NC(=[O]9)c2ccccc2)([N](NC(=[O]%11)c2ccccc2)=Cc2c7c([O]5C)ccc2)(N=C=S)[O]6c2c([O]%10C)cccc2C=[N]1NC(=[O]4)c1ccccc1)(N=C=S)N=C=S.OCC.OCC.OCC |
| Title of publication | Structural rearrangement through lanthanide contraction in dinuclear complexes. |
| Authors of publication | Hutchings, Amy-Jayne; Habib, Fatemah; Holmberg, Rebecca J.; Korobkov, Ilia; Murugesu, Muralee |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 4 |
| Pages of publication | 2102 - 2112 |
| a | 11.6516 ± 0.0003 Å |
| b | 14.9787 ± 0.0003 Å |
| c | 18.9061 ± 0.0006 Å |
| α | 108.702 ± 0.002° |
| β | 100.444 ± 0.002° |
| γ | 104.145 ± 0.001° |
| Cell volume | 2907.02 ± 0.15 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0792 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.0787 |
| Weighted residual factors for all reflections included in the refinement | 0.0914 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| 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. |
4337272.cif |
| 179475 | 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 4/33/72. |
4337272.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 {}' |
4337272.cif |
| 106249 | 2014-03-15 | cif/ Adding structures of 4337272 via cif-deposit CGI script. |
4337272.cif |
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Users of the data should acknowledge the original authors of the
structural data.