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Information card for entry 4333262
Preview
| Coordinates | 4333262.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H14 Br2 Cu N2 O4 |
|---|---|
| Calculated formula | C24 H14 Br2 Cu N2 O4 |
| SMILES | [Cu]12(OC(=O)c3ccc(c[n]13)c1ccc(cc1)Br)OC(=O)c1ccc(c[n]21)c1ccc(cc1)Br |
| Title of publication | Unusual Oxidation of an N-Heterocycle Ligand in a Metal−Organic Framework |
| Authors of publication | Han, Zhangang; Zhao, Yulong; Peng, Jun; Gómez-García, Carlos J. |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 14 |
| Pages of publication | 5453 - 5455 |
| a | 15.837 ± 0.003 Å |
| b | 14.029 ± 0.003 Å |
| c | 20.124 ± 0.004 Å |
| α | 90° |
| β | 109.93 ± 0.03° |
| γ | 90° |
| Cell volume | 4203.3 ± 1.7 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1216 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.0854 |
| Weighted residual factors for all reflections included in the refinement | 0.104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.947 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4333262.cif |
| 179435 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/32. |
4333262.cif |
| 170212 | 2015-11-09 | cif/4: Fixing some Z values and formulae. |
4333262.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 {}' |
4333262.cif |
| 98889 | 2014-01-30 | cif/ Adding structures of 4333262 via cif-deposit CGI script. |
4333262.cif |
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Users of the data should acknowledge the original authors of the
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