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Information card for entry 4002036
Preview
| Coordinates | 4002036.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H6 Br4 |
|---|---|
| Calculated formula | C12 H6 Br4 |
| SMILES | Brc1cc(c2cc(cc(c2)Br)Br)cc(c1)Br |
| Title of publication | Rational Design and Synthesis of Porous Polymer Networks: Toward High Surface Area |
| Authors of publication | Lu, Weigang; Wei, Zhangwen; Yuan, Daqiang; Tian, Jian; Fordham, Stephen; Zhou, Hong-Cai |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2014 |
| Journal volume | 26 |
| Journal issue | 15 |
| Pages of publication | 4589 |
| a | 16.691 ± 0.011 Å |
| b | 7.314 ± 0.005 Å |
| c | 11.161 ± 0.007 Å |
| α | 90° |
| β | 111.11 ± 0.006° |
| γ | 90° |
| Cell volume | 1271.1 ± 1.4 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0352 |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for significantly intense reflections | 0.0669 |
| Weighted residual factors for all reflections included in the refinement | 0.0687 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4002036.cif |
| 178377 | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4002036.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 {}' |
4002036.cif |
| 122877 | 2014-09-06 | cif/ Updating files of 4002035, 4002036, 4002037, 4002038, 4002039 Original log message: Adding full bibliography for 4002035--4002039.cif. |
4002036.cif |
| 120788 | 2014-07-26 | cif/ Adding structures of 4002036 via cif-deposit CGI script. |
4002036.cif |
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Users of the data should acknowledge the original authors of the
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