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Information card for entry 1516447
Preview
| Coordinates | 1516447.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | compound 17 |
|---|---|
| Chemical name | 3,5-bis(2-chloro-6-pyrazoxy)toluene |
| Formula | C15 H10 Cl2 N4 O2 |
| Calculated formula | C15 H10 Cl2 N4 O2 |
| SMILES | c1(cncc(n1)Cl)Oc1cc(cc(c1)Oc1cncc(n1)Cl)C |
| Title of publication | Selective Synthesis of Poly(m-phenylene oxides) over Oxacalixarenes |
| Authors of publication | Wackerly, Jay Wm.; Meyer, Joseph M.; Crannell, W. Christian; King, Sarah B.; Katz, Jeffrey L. |
| Journal of publication | Macromolecules |
| Year of publication | 2009 |
| Journal volume | 42 |
| Journal issue | 21 |
| Pages of publication | 8181 |
| a | 6.9301 ± 0.0006 Å |
| b | 7.9168 ± 0.0006 Å |
| c | 14.3648 ± 0.0012 Å |
| α | 101.341 ± 0.001° |
| β | 101.8 ± 0.001° |
| γ | 92.392 ± 0.001° |
| Cell volume | 753.63 ± 0.11 Å3 |
| Cell temperature | 191 ± 2 K |
| Ambient diffraction temperature | 191 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0505 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1306 |
| Weighted residual factors for all reflections included in the refinement | 0.1352 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516447.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516447.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 {}' |
1516447.cif |
| 114871 | 2014-05-29 | cif/ Adding structures of 1516447 via cif-deposit CGI script. |
1516447.cif |
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Users of the data should acknowledge the original authors of the
structural data.