Crystallography Open Database

Information card for entry 7110825

Preview

Coordinates	7110825.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	hexakis{[tris(methylthio)tetrathiafulvalenyl]thiomethyl}benzene
Formula	C66 H66 S48
Calculated formula	C66 H64.152 S48
Title of publication	A novel hexakis(tetrathiafulvalene) derivative: synthesis, structure and electrochemical properties
Authors of publication	Christensen, Christian A.; Bryce, Martin R.; Batsanov, Andrei S.; Becher, Jan
Journal of publication	Chemical Communications
Year of publication	2000
Journal issue	5
Pages of publication	331
a	10.799 ± 0.003 Å
b	15.117 ± 0.001 Å
c	16.732 ± 0.005 Å
α	69.56 ± 0.01°
β	76.88 ± 0.01°
γ	77.89 ± 0.01°
Cell volume	2467.1 ± 1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0331
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.0756
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
180222 (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 7/11/08.	7110825.cif
95944	2014-01-28	cif/ Adding structures of 7110825 via cif-deposit CGI script.	7110825.cif