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Information card for entry 2105703
Preview
| Coordinates | 2105703.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2,6-dibromo-1-chloro-4-fluorobenzene |
|---|---|
| Formula | C6 H2 Br2 Cl F |
| Calculated formula | C6 H2 Br2 Cl F |
| SMILES | Fc1cc(Br)c(c(c1)Br)Cl |
| Title of publication | Significant progress in predicting the crystal structures of small organic molecules ‒ a report on the fourth blind test |
| Authors of publication | Day, Graeme M.; Cooper, Timothy G.; Cruz-Cabeza, Aurora J.; Hejczyk, Katarzyna E.; Ammon, Herman L.; Boerrigter, Stephan X. M.; Tan, Jeffrey S.; Della Valle, Raffaele G.; Venuti, Elisabetta; Jose, Jovan; Gadre, Shridhar R.; Desiraju, Gautam R.; Thakur, Tejender S.; van Eijck, Bouke P.; Facelli, Julio C.; Bazterra, Victor E.; Ferraro, Marta B.; Hofmann, Detlef W. M.; Neumann, Marcus A.; Leusen, Frank J. J.; Kendrick, John; Price, Sarah L.; Misquitta, Alston J.; Karamertzanis, Panagiotis G.; Welch, Gareth W. A.; Scheraga, Harold A.; Arnautova, Yelena A.; Schmidt, Martin U.; van de Streek, Jacco; Wolf, Alexandra K.; Schweizer, Bernd |
| Journal of publication | Acta Crystallographica Section B Structural Science |
| Year of publication | 2009 |
| Journal volume | 65 |
| Journal issue | 2 |
| Pages of publication | 107 - 125 |
| a | 3.8943 ± 0.0005 Å |
| b | 13.5109 ± 0.0017 Å |
| c | 14.4296 ± 0.0017 Å |
| α | 90° |
| β | 93.636 ± 0.002° |
| γ | 90° |
| Cell volume | 757.69 ± 0.16 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 | 0.039 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.088 |
| Weighted residual factors for all reflections included in the refinement | 0.089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176768 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105703.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 {}' |
2105703.cif |
| 96680 | 2014-01-29 | cif/ Adding structures of 2105702, 2105703, 2105704, 2105705 via cif-deposit CGI script. |
2105703.cif |
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Users of the data should acknowledge the original authors of the
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