Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4331924
Preview
| Coordinates | 4331924.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H18 B N O2 |
|---|---|
| Calculated formula | C27 H18 B N O2 |
| SMILES | [B]12(Oc3c(c4[n]2c(c2c(O1)cccc2)ccc4)cccc3)c1cccc2ccccc12 |
| 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 | 15.033 ± 0.003 Å |
| b | 27.353 ± 0.006 Å |
| c | 10.26 ± 0.002 Å |
| α | 90° |
| β | 108.5 ± 0.03° |
| γ | 90° |
| Cell volume | 4000.9 ± 1.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1865 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.104 |
| Weighted residual factors for all reflections included in the refinement | 0.1608 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.715 |
| 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. |
4331924.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. |
4331924.cif |
| 155845 | 2015-09-10 | Fixing some formulae and Z values |
4331924.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 {}' |
4331924.cif |
| 97978 | 2014-01-29 | cif/ Adding structures of 4331924 via cif-deposit CGI script. |
4331924.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.