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Information card for entry 8102314
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| Coordinates | 8102314.cif |
|---|
| Formula | C6 H4 N2 O7 |
|---|---|
| Calculated formula | C6 H4 N2 O7 |
| SMILES | c1(c(cc(c(c1O)N(=O)=O)O)O)N(=O)=O |
| Title of publication | Crystal structure of 2,4-dinitro-1,3,5-benzenetriol, C6H4N2O7 |
| Authors of publication | Thomas Schweitzer; Daphne Taylor; Gregory Choppin; Christian Neis; Kaspar Hegetschweiler |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2008 |
| Journal volume | 223 |
| Journal issue | 4 |
| Pages of publication | 369 |
| a | 6.4015 ± 0.0003 Å |
| b | 4.837 ± 0.0002 Å |
| c | 11.7979 ± 0.0006 Å |
| α | 90° |
| β | 93.248 ± 0.003° |
| γ | 90° |
| Cell volume | 364.72 ± 0.03 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0224 |
| Residual factor for significantly intense reflections | 0.0221 |
| Weighted residual factors for significantly intense reflections | 0.0603 |
| Weighted residual factors for all reflections included in the refinement | 0.0606 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211175 (current) | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8102314.cif |
| 176728 | 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 8. |
8102314.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 {}' |
8102314.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102314.cif |
| 13053 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102314 via cif-deposit CGI script. |
8102314.cif |
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Users of the data should acknowledge the original authors of the
structural data.