Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1504534
Preview
| Coordinates | 1504534.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H19 B F2 N2 O3 |
|---|---|
| Calculated formula | C26 H19 B F2 N2 O3 |
| SMILES | C12=C(c3c4c(cccc4c(N4CCOCC4)cc3)C2=O)O[B]([n]2c1ccc1ccccc21)(F)F |
| Title of publication | Isomeric boron-fluorine complexes with donor-acceptor architecture: strong solid/liquid fluorescence and large Stokes shift. |
| Authors of publication | Zhou, Ying; Xiao, Yi; Chi, Shaoming; Qian, Xuhong |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 4 |
| Pages of publication | 633 - 636 |
| a | 9.8979 ± 0.0003 Å |
| b | 9.9996 ± 0.0003 Å |
| c | 11.7461 ± 0.0003 Å |
| α | 70.866 ± 0.002° |
| β | 86.697 ± 0.002° |
| γ | 68.381 ± 0.002° |
| Cell volume | 1018.44 ± 0.05 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.0593 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1186 |
| Weighted residual factors for all reflections included in the refinement | 0.1288 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504534.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 {}' |
1504534.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504534.cif |
| 42148 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504533, 1504534 via cif-deposit CGI script. |
1504534.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.