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Information card for entry 4503873
Preview
| Coordinates | 4503873.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H2 Br N3 O6 |
|---|---|
| Calculated formula | C6 H2 Br N3 O6 |
| Title of publication | Polymorphs of Picryl Bromide |
| Authors of publication | Parrish, Damon A.; Deschamps, Jeffrey R.; Gilardi, Richard D.; Butcher, Raymond J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 1 |
| Pages of publication | 57 |
| a | 14.9086 ± 0.0001 Å |
| b | 14.9083 ± 0.0001 Å |
| c | 22.6784 ± 0.0002 Å |
| α | 95.245 ± 0.001° |
| β | 90.116 ± 0.001° |
| γ | 119.896 ± 0.001° |
| Cell volume | 4344.89 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.03 |
| Residual factor for significantly intense reflections | 0.0284 |
| Weighted residual factors for significantly intense reflections | 0.0758 |
| Weighted residual factors for all reflections included in the refinement | 0.0771 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179573 (current) | 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 4/50/38. |
4503873.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 {}' |
4503873.cif |
| 120677 | 2014-07-23 | cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot. |
4503873.cif |
| 41969 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503873 via cif-deposit CGI script. |
4503873.cif |
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Users of the data should acknowledge the original authors of the
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