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Information card for entry 4113399
Preview
| Coordinates | 4113399.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H22 Cl4 N4 Na2 O4 |
|---|---|
| Calculated formula | C36 H22 Cl4 N4 Na2 O4 |
| SMILES | c1(ccc(Cl)c2c1nccc2)O.[Na+].n1c2c([O-])ccc(c2ccc1)Cl |
| Title of publication | Elucidation of the Structure of a Highly Efficient Blue Electroluminescent Material |
| Authors of publication | Annie J. Middleton; William J. Marshall; Nora S. Radu |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 880 - 881 |
| a | 15.6269 ± 0.0011 Å |
| b | 6.2166 ± 0.0004 Å |
| c | 17.1546 ± 0.0012 Å |
| α | 90 ± 0.01° |
| β | 90.067 ± 0.001° |
| γ | 90 ± 0.01° |
| Cell volume | 1666.5 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0746 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.085 |
| Weighted residual factors for all reflections included in the refinement | 0.093 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.89 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178904 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/33. |
4113399.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 {}' |
4113399.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113399.cif |
| 66631 | 2012-09-12 | cif/ Adding structures of 4113399 via cif-deposit CGI script. |
4113399.cif |
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