Crystallography Open Database

Information card for entry 7204118

7204117 << 7204118 >> 7204119

Preview

Coordinates	7204118.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-bromo-4',5,5'-trimethyltetrathiafulvalene
Formula	C9 H9 Br S4
Calculated formula	C9 H9 Br S4
Title of publication	Synthesis and crystal engineering of new halogenated tetrathiafulvalene (TTF) derivatives and their charge transfer complexes and radical ion salts
Authors of publication	Batsanov, Andrei S.; Bryce, Martin R.; Chesney, Antony; Howard, Judith A. K.; John, Derek E.; Moore, Adrian J.; Wood, Clare L.; Gershtenman, Hagit; Becker, James Y.; Khodorkovsky, Vladimir Y.; Ellern, Arkady; Bernstein, Joel; Perepichka, Igor F.; Rotello, Vincent; Gray, Mark; Cuello, Alejandro O.
Journal of publication	Journal of Materials Chemistry
Year of publication	2001
Journal volume	11
Journal issue	9
Pages of publication	2181
a	6.033 ± 0.002 Å
b	6.83 ± 0.001 Å
c	7.862 ± 0.004 Å
α	107.7 ± 0.02°
β	103.17 ± 0.01°
γ	95.81 ± 0.01°
Cell volume	295.38 ± 0.19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0783
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for all reflections	0.1555
Weighted residual factors for significantly intense reflections	0.1197
Goodness-of-fit parameter for all reflections	1.173
Goodness-of-fit parameter for significantly intense reflections	1.173
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180372 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/41.	7204118.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.	7204118.cif
132627	2015-03-03	cif/ (antanas@koala.ibt.lt) Removing unrecognised tags from CIFs in range 4/ and range 7/.	7204118.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7204118.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7204118.cif
11752	2011-02-18	cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script.	7204118.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7204118.cif
3890	2010-12-07	cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/.	7204118.cif