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Information card for entry 1568453
Preview
| Coordinates | 1568453.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H2 F3 I3 N |
|---|---|
| Calculated formula | C8 H2 F3 I3 N |
| Title of publication | Computational evaluation of halogen-bonded cocrystals enables prediction of their mechanochemical interconversion reactions |
| Authors of publication | Kumar, Lavanya; Leko, Katarina; Nemec, Vinko; Trzybiński, Damian; Bregović, Nikola; Cinčić, Dominik; Arhangelskis, Mihails |
| Journal of publication | Chemical Science |
| Year of publication | 2023 |
| Journal volume | 14 |
| Journal issue | 12 |
| Pages of publication | 3140 - 3146 |
| a | 9.1685 ± 0.0004 Å |
| b | 7.7161 ± 0.0003 Å |
| c | 16.7661 ± 0.0006 Å |
| α | 90° |
| β | 99.439 ± 0.004° |
| γ | 90° |
| Cell volume | 1170.06 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0484 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1135 |
| Weighted residual factors for all reflections included in the refinement | 0.1156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.159 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282621 (current) | 2023-04-13 | cod/ (saulius@tasmanijos-velnias) Fixing incorrectly parsed author names: codslave 'select file from data where authors like "%|%"' -NB | codid2file | xargs -i sh -c 'DOI=$(awk "/^_journal_paper_doi/ {print \$2}" {}); MRK=$(basename $DOI).mrk; if ! [ -f $MRK ]; then ( set -x; crossref-get-biblio --doi $DOI > $MRK ) fi; head -v $MRK' codslave 'select file from data where authors like "%|%"' -NB | codid2file | xargs -i sh -c 'DOI=$(awk "/^_journal_paper_doi/ {print \$2}" {}); MRK=$(basename $DOI).mrk; set -x; cif_filter --use-all-datablocks --biblio $MRK --fold-title --add-cif-header {} {} | sponge {}' Commands and program versions: saulius@tasmanijos-velnias restore-biblio/ $ type codslave codslave is aliased to `mysql -u cod_reader -h sql.crystallography.net cod -e' saulius@tasmanijos-velnias restore-biblio/ $ type codid2file codid2file is /home/saulius/scripts/codid2file saulius@tasmanijos-velnias restore-biblio/ $ type cif_filter cif_filter is hashed (/usr/bin/cif_filter) saulius@tasmanijos-velnias restore-biblio/ $ cif_filter --version cod-tools version 2.10 |
1568453.cif |
| 282307 | 2023-04-04 | cif/ Updating files of 1568453 Original log message: Adding full bibliography for 1568453.cif. |
1568453.cif |
| 280966 | 2023-02-20 | cif/ Adding structures of 1568453 via cif-deposit CGI script. |
1568453.cif |
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Users of the data should acknowledge the original authors of the
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