Crystallography Open Database

Information card for entry 7111061

Preview

Coordinates	7111061.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Bis(ethylenedithio)tetrathiafulvalene C60 complex
Formula	C70 H8 I3 S8
Calculated formula	C70 H8 I3 S8
SMILES	C1(SC2=C(S1)SCCS2)=C1SC2=C(S1)SCCS2.c12c3c4c5c6c7c8c9c%10c7c7c%11c(c2c57)c2c5c7c%12c%13c%14c%15c(c%11c%10c%15c%10c%11c%15c(c%16c8c8c6c4c4c6c3c(c15)c1c7c3c5c7c%17c(c%15c7c(c%14%11)c%133)c%16c8c4c%17c6c15)c9%10)c2%12.[I-](I)I
Title of publication	Synthesis and crystal structure of a C60 complex with a bis(ethylenedithio)tetrathiafulvalene radical cation salt: (BEDT-TTF·I3)C60
Authors of publication	Konarev, D. V.; Lyubovskaya, R. N.; Kovalevsky, A. Yu.; Coppens, P.
Journal of publication	Chemical Communications
Year of publication	2000
Journal issue	23
Pages of publication	2357
a	29.59 ± 0.002 Å
b	9.9271 ± 0.0007 Å
c	17.2881 ± 0.0012 Å
α	90°
β	116.735 ± 0.001°
γ	90°
Cell volume	4535.4 ± 0.5 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
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	0.0495
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
180224 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/10.	7111061.cif
96198	2014-01-28	cif/ Adding structures of 7111061 via cif-deposit CGI script.	7111061.cif