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Information card for entry 8101975
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| Coordinates | 8101975.cif |
|---|---|
| External links | ChemSpider |
| Chemical name | 2-nitro-benzene-1,4-dioxyacetic acid dihydrate |
|---|---|
| Formula | C10 H13 N O10 |
| Calculated formula | C10 H13 N O10 |
| SMILES | O(c1cc(N(=O)=O)c(OCC(=O)O)cc1)CC(=O)O.O.O |
| Title of publication | Crystal structure of 2-nitrobenzene-1,4-dioxyacetic acid dihydrate, C~6~H~3~(NO~2~)(OCH~2~COOH)~2~ · 2H~2~O |
| Authors of publication | Yu, W.; Zhang, T.-L.; Yang, L.; Zhang, J.-G.; Wu, R.-F.; Ren, F.-J.; Guo, J.-Y.; Liu, L.-H. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2006 |
| Journal volume | 221 |
| Journal issue | 2 |
| Pages of publication | 229 - 230 |
| a | 7.3506 ± 0.0016 Å |
| b | 22.077 ± 0.005 Å |
| c | 8.129 ± 0.0017 Å |
| α | 90° |
| β | 99.907 ± 0.004° |
| γ | 90° |
| Cell volume | 1299.5 ± 0.5 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0852 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.0883 |
| Weighted residual factors for all reflections included in the refinement | 0.1058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8101975.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. |
8101975.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 {}' |
8101975.cif |
| 108108 | 2014-03-27 | cif/8/ (antanas@lokys.ibt.lt) Removing some extra characters introduced while converting CIF's from one encoding into the other. |
8101975.cif |
| 107948 | 2014-03-25 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101975.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101975.cif |
| 12714 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101975 via cif-deposit CGI script. |
8101975.cif |
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Users of the data should acknowledge the original authors of the
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