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Information card for entry 7019931
Preview
| Coordinates | 7019931.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 4,6-dibromo-3-hydroxy-2-nitrobenzoic acid |
|---|---|
| Formula | C7 H3 Br2 N O5 |
| Calculated formula | C7 H3 Br2 N O5 |
| SMILES | Brc1cc(c(c(c1O)N(=O)=O)C(=O)O)Br |
| Title of publication | A C(2)-symmetric, basic Fe(iii) carboxylate complex derived from a novel triptycene-based chelating carboxylate ligand. |
| Authors of publication | Li, Yang; Wilson, Justin J.; Do, Loi H.; Apfel, Ulf-Peter; Lippard, Stephen J. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 31 |
| Pages of publication | 9272 - 9275 |
| a | 7.7083 ± 0.0004 Å |
| b | 15.02 ± 0.0009 Å |
| c | 8.5232 ± 0.0005 Å |
| α | 90° |
| β | 110.83 ± 0.001° |
| γ | 90° |
| Cell volume | 922.31 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0226 |
| Residual factor for significantly intense reflections | 0.0198 |
| Weighted residual factors for significantly intense reflections | 0.0491 |
| Weighted residual factors for all reflections included in the refinement | 0.05 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179903 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/99. |
7019931.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 {}' |
7019931.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7019931.cif |
| 64361 | 2012-08-12 | cif/ Adding structures of 7019929, 7019930, 7019931 via cif-deposit CGI script. |
7019931.cif |
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