Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1505317
Preview
| Coordinates | 1505317.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H83.5 N4 S Si4 |
|---|---|
| Calculated formula | C52 H83.5 N4 S Si4 |
| Title of publication | A thiadiazole-fused N,N-dihydroquinoxaline: antiaromatic but isolable. |
| Authors of publication | Miao, Shaobin; Schleyer, Paul v R; Wu, Judy I.; Hardcastle, Kenneth I.; Bunz, Uwe H. F. |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 6 |
| Pages of publication | 1073 - 1076 |
| a | 55.844 ± 0.004 Å |
| b | 13.8967 ± 0.001 Å |
| c | 15.0754 ± 0.001 Å |
| α | 90° |
| β | 93.664 ± 0.005° |
| γ | 90° |
| Cell volume | 11675.3 ± 1.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1927 |
| Residual factor for significantly intense reflections | 0.1116 |
| Weighted residual factors for significantly intense reflections | 0.2979 |
| Weighted residual factors for all reflections included in the refinement | 0.3541 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1505317.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 {}' |
1505317.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505317.cif |
| 45509 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505317 via cif-deposit CGI script. |
1505317.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.