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Information card for entry 4512325
Preview
| Coordinates | 4512325.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H10 Br F3 N2 O3 S |
|---|---|
| Calculated formula | C11 H10 Br F3 N2 O3 S |
| SMILES | C(F)(F)(F)S(=O)(=O)[O-].[Br]([n]1ccccc1)[n]1ccccc1 |
| Title of publication | Toward the Understanding of Modulation in Molecular Materials: Barluenga's Reagent and its Analogues. |
| Authors of publication | Kim, Yejin; Mckinley, Emma J.; Christensen, Kirsten E.; Rees, Nicholas H.; Thompson, Amber L. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 12 |
| Pages of publication | 6294 - 6301 |
| a | 7.0831 ± 0.0003 Å |
| b | 10.659 ± 0.0005 Å |
| c | 10.7667 ± 0.0004 Å |
| α | 95.913 ± 0.003° |
| β | 104.24 ± 0.004° |
| γ | 104.692 ± 0.004° |
| Cell volume | 750.18 ± 0.06 Å3 |
| Cell temperature | 300 K |
| Ambient diffraction temperature | 300 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0369 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for all reflections | 0.0973 |
| Weighted residual factors for significantly intense reflections | 0.0965 |
| Weighted residual factors for all reflections included in the refinement | 0.0973 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0561 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4512325.cif |
| 210387 | 2018-09-04 | cif/4/51/ Updating bibliography in entries 4512310-4512328, 4513661-4513662. |
4512325.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4512325.cif |
| 131342 | 2015-02-07 | cif/ Updating files of 4512310, 4512311, 4512312, 4512313, 4512314, 4512315, 4512316, 4512317, 4512318, 4512319, 4512320, 4512321, 4512322, 4512323, 4512324, 4512325, 4512326, 4512327, 4512328 Original log message: Adding full bibliography for 4512310--4512328.cif. |
4512325.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 {}' |
4512325.cif |
| 127350 | 2014-11-16 | cif/ Adding structures of 4512310, 4512311, 4512312, 4512313, 4512314, 4512315, 4512316, 4512317, 4512318, 4512319, 4512320, 4512321, 4512322, 4512323, 4512324, 4512325, 4512326 via cif-deposit CGI script. |
4512325.cif |
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Users of the data should acknowledge the original authors of the
structural data.