Crystallography Open Database

Information card for entry 7204125

7204124 << 7204125 >> 7204126

Preview

Coordinates	7204125.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-iodotetrathiafulvalene 2,4,5,7-tetranitro-9- dicyanomethylenefluorene bis-dioxane
Formula	C30 H23 I N6 O12 S4
Calculated formula	C30 H23 I N6 O12 S4
SMILES	IC1=CSC(S1)=C1SC=CS1.N(=O)(=O)c1cc2C(=C(C#N)C#N)c3cc(N(=O)=O)cc(N(=O)=O)c3c2c(N(=O)=O)c1.O1CCOCC1.O1CCOCC1
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	10.178 ± 0.001 Å
b	24.49 ± 0.001 Å
c	14.101 ± 0.001 Å
α	90°
β	100.99 ± 0.01°
γ	90°
Cell volume	3450.3 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0507
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for all reflections	0.0764
Weighted residual factors for significantly intense reflections	0.063
Goodness-of-fit parameter for all reflections	1.19
Goodness-of-fit parameter for significantly intense reflections	1.159
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
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.	7204125.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.	7204125.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7204125.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7204125.cif
11752	2011-02-18	cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script.	7204125.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.	7204125.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/.	7204125.cif