Crystallography Open Database

Information card for entry 7203121

7203120 << 7203121 >> 7203122

Preview

Coordinates	7203121.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H10 Br Cl2 I4 S4 Se8
Calculated formula	C17 H10 Br Cl2 I4 S4 Se8
SMILES	C1(=C(I)[Se]C([Se]1)=C1[Se]C2=C(SCCS2)[Se]1)I.C(Cl)Cl.[Br-].C1(=C(I)[Se]C(=C2[Se]C3=C(SCCS3)[Se]2)[Se]1)I
Title of publication	Supramolecular organic conductors based on diiodo-TTFs and spherical halide ion X‒(X = Cl, Br)
Authors of publication	Imakubo, Tatsuro; Shirahata, Takashi; Hervé, Katel; Ouahab, Lahcène
Journal of publication	Journal of Materials Chemistry
Year of publication	2006
Journal volume	16
Journal issue	2
Pages of publication	162
a	7.834 ± 0.003 Å
b	14.257 ± 0.005 Å
c	30.885 ± 0.009 Å
α	90°
β	95.789 ± 0.007°
γ	90°
Cell volume	3432 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1015
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.1126
Goodness-of-fit parameter for all reflections included in the refinement	0.89
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
180362 (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 7/20/31.	7203121.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203121.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203121.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.	7203121.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203121.cif