Crystallography Open Database

Information card for entry 7054056

Preview

Coordinates	7054056.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H36 I3 N4 S12
Calculated formula	C36 H36 I3 N4 S12
Title of publication	A quinoxaline-fused tetrathiafulvalene derivative and its semiconducting charge-transfer salt: synthesis, crystal structures and physical properties
Authors of publication	Geng, Yan; Fiolka, Christoph; Krämer, Karl; Hauser, Jürg; Laukhin, Vladimir; Decurtins, Silvio; Liu, Shi-Xia
Journal of publication	New Journal of Chemistry
Year of publication	2014
Journal volume	38
Journal issue	5
Pages of publication	2052
a	7.59591 ± 0.00008 Å
b	11.61481 ± 0.00013 Å
c	25.9543 ± 0.0003 Å
α	83.0995 ± 0.001°
β	84.6415 ± 0.0009°
γ	89.8152 ± 0.0009°
Cell volume	2263.22 ± 0.04 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0362
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.062
Weighted residual factors for all reflections included in the refinement	0.0661
Goodness-of-fit parameter for all reflections included in the refinement	1.165
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
180094 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/40.	7054056.cif
109573	2014-04-16	cif/ Adding structures of 7054055, 7054056 via cif-deposit CGI script.	7054056.cif