Crystallography Open Database

Information card for entry 7050784

Preview

Coordinates	7050784.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Benzene/Dibromine Molecular Complex 1:1
Formula	C6 H6 Br2
Calculated formula	C6 H6 Br2
SMILES	c1ccccc1.BrBr
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	8.721 ± 0.002 Å
b	8.721 ± 0.002 Å
c	8.701 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	573.1 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	154
Hermann-Mauguin space group symbol	P 32 2 1
Hall space group symbol	P 32 2"
Residual factor for all reflections	0.0759
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for all reflections	0.1781
Weighted residual factors for significantly intense reflections	0.1438
Goodness-of-fit parameter for all reflections	1.171
Goodness-of-fit parameter for significantly intense reflections	1.18
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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.	7050784.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.	7050784.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7050784.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7050784.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	7050784.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	7050784.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.	7050784.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.	7050784.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/'	7050784.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7050784.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.	7050784.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)	7050784.cif