Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1515149
Preview
| Coordinates | 1515149.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H4 Br2 O2 |
|---|---|
| Calculated formula | C8 H4 Br2 O2 |
| SMILES | Brc1cocc1c1cocc1Br |
| Title of publication | β-Oligofurans |
| Authors of publication | Fallon, Thomas; Willis, Anthony C.; Rae, A. David; Paddon-Row, Michael N.; Sherburn, Michael S. |
| Journal of publication | Chemical Science |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 6 |
| Pages of publication | 2133 |
| a | 17.3296 ± 0.0006 Å |
| b | 3.8995 ± 0.0001 Å |
| c | 13.8867 ± 0.0005 Å |
| α | 90° |
| β | 114.947 ± 0.002° |
| γ | 90° |
| Cell volume | 850.86 ± 0.05 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 4 |
| 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 | 0.0234 |
| Residual factor for significantly intense reflections | 0.0205 |
| Weighted residual factors for all reflections | 0.0244 |
| Weighted residual factors for significantly intense reflections | 0.0225 |
| Weighted residual factors for all reflections included in the refinement | 0.0225 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1356 |
| 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. |
1515149.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 {}' |
1515149.cif |
| 110884 | 2014-04-20 | cif/ Adding structures of 1515149, 1515150, 1515151, 1515152, 1515153, 1515154, 1515155, 1515156, 1515157, 1515158, 1515159, 1515160 via cif-deposit CGI script. |
1515149.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.