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Information card for entry 7050785
Preview
| Coordinates | 7050785.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Toluene/Dibromine Molecular Complex 1:1 |
|---|---|
| Formula | C7 H8 Br2 |
| Calculated formula | C7 H8 Br2 |
| Title of publication | Molecular structures of the metastable charge-transfer complexes of benzene (and toluene) with bromine as the pre-reactive intermediates in electrophilic aromatic bromination |
| Authors of publication | Vasilyev, Alexandr V.; Lindeman, Sergey V.; Kochi, Jay K. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2002 |
| Journal volume | 26 |
| Journal issue | 5 |
| Pages of publication | 582 |
| a | 5.5163 ± 0.0012 Å |
| b | 11.715 ± 0.002 Å |
| c | 13.551 ± 0.003 Å |
| α | 79.761 ± 0.003° |
| β | 80.887 ± 0.003° |
| γ | 85.556 ± 0.004° |
| Cell volume | 849.8 ± 0.3 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0755 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for all reflections | 0.1018 |
| Weighted residual factors for significantly intense reflections | 0.0803 |
| Goodness-of-fit parameter for all reflections | 1.037 |
| Goodness-of-fit parameter for significantly intense reflections | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180061 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/07. |
7050785.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
7050785.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7050785.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7050785.cif |
| 31986 | 2012-01-04 | cif/ Changing more tags to match the dictionary specifications: -_diffrn_standards_interval_count none -_diffrn_standards_interval_time none -_diffrn_standards_number none +_diffrn_standards_interval_count 0 +_diffrn_standards_interval_time . +_diffrn_standards_number 0 |
7050785.cif |
| 31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
7050785.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
7050785.cif |
| 16268 | 2011-03-22 | cif/7/ Removing unicode symbols near the temerature numeric values. replacing words 'above' and 'below' to '>' and '<' respectively. |
7050785.cif |
| 3898 | 2010-12-09 | cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line. |
7050785.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
7050785.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
7050785.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
7050785.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
7050785.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
7050785.cif |
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