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Information card for entry 4331925
Preview
| Coordinates | 4331925.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H19 B Cl3 N O3 |
|---|---|
| Calculated formula | C25 H19 B Cl3 N O3 |
| SMILES | [B]12(Oc3ccccc3c3[n]2c(ccc3)c2ccccc2O1)c1ccccc1OC.C(Cl)(Cl)Cl |
| Title of publication | Synthesis, Structures, and Luminescent Properties of Phenol−Pyridyl Boron Complexes |
| Authors of publication | Zhang, Hongyu; Huo, Cheng; Ye, Kaiqi; Zhang, Peng; Tian, Wenjing; Wang, Yue |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2006 |
| Journal volume | 45 |
| Journal issue | 7 |
| Pages of publication | 2788 - 2794 |
| a | 9.3095 ± 0.0019 Å |
| b | 11.609 ± 0.002 Å |
| c | 12 ± 0.002 Å |
| α | 65.96 ± 0.03° |
| β | 74.95 ± 0.03° |
| γ | 75.2 ± 0.03° |
| Cell volume | 1127.2 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.095 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1219 |
| Weighted residual factors for all reflections included in the refinement | 0.1461 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.807 |
| 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. |
4331925.cif |
| 179422 | 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 4/33/19. |
4331925.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 {}' |
4331925.cif |
| 97979 | 2014-01-29 | cif/ Adding structures of 4331925 via cif-deposit CGI script. |
4331925.cif |
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Users of the data should acknowledge the original authors of the
structural data.