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Information card for entry 7025459
Preview
| Coordinates | 7025459.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C87 H58 N8 O13 Zn2 |
|---|---|
| Calculated formula | C87 H58 N8 O13 Zn2 |
| SMILES | [Zn]1234([O]5[Zn]6([O]1c1c(c7oc8c(n7)cccc8)cc(cc1c1oc7c([n]41)cccc7)C)(Oc1c(cc(cc1c1oc4c([n]61)cccc4)C)c1oc4c(n1)cccc4)[n]1c(oc4ccccc14)c1cc(cc(c4oc6c([n]34)cccc6)c51)C)Oc1c(c3oc4c(n3)cccc4)cc(cc1c1oc3c([n]21)cccc3)C.O=C(C)C |
| Title of publication | A fluorescent bis(benzoxazole) ligand: toward binuclear Zn(II)-Zn(II) assembly. |
| Authors of publication | Chu, Qinghui; Medvetz, Doug A.; Panzner, Matthew J.; Pang, Yi |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2010 |
| Journal volume | 39 |
| Journal issue | 22 |
| Pages of publication | 5254 - 5259 |
| a | 35.694 ± 0.008 Å |
| b | 16.321 ± 0.003 Å |
| c | 23.781 ± 0.005 Å |
| α | 90° |
| β | 90.896 ± 0.004° |
| γ | 90° |
| Cell volume | 13852 ± 5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0816 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.1216 |
| Weighted residual factors for all reflections included in the refinement | 0.1351 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| 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. |
7025459.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7025459.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 {}' |
7025459.cif |
| 93056 | 2014-01-12 | cif/ Adding structures of 7025458, 7025459 via cif-deposit CGI script. |
7025459.cif |
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Users of the data should acknowledge the original authors of the
structural data.