Crystallography Open Database

Information card for entry 2105776

Preview

Coordinates	2105776.cif
Original IUCr paper	HTML

Structure parameters

Formula	C12 H8 I2 N2 S6
Calculated formula	C12 H8 I2 N2 S6
SMILES	N#CCCSC1=C(SCCC#N)SC(=C2SC(=C(S2)I)I)S1
Title of publication	C—I···NC halogen bonding in two polymorphs of the mixed-valence 2:1 charge-transfer salt (EDT-TTF-I~2~)~2~(TCNQF~4~), with segregated <i>versus</i> alternated stacks
Authors of publication	Lieffrig, Julien; Jeannin, Olivier; Vacher, Antoine; Lorcy, Dominique; Auban-Senzier, Pascale; Fourmigué, Marc
Journal of publication	Acta Crystallographica Section B
Year of publication	2014
Journal volume	70
Journal issue	1
Pages of publication	141 - 148
a	14.607 ± 0.0004 Å
b	12.0315 ± 0.0003 Å
c	20.9654 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3684.55 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0386
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0595
Weighted residual factors for all reflections included in the refinement	0.0625
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105776.cif
107919	2014-03-23	cif/ hkl/ Adding structures of 2105776, 2105777, 2105778, 2105779 via cif-deposit CGI script.	2105776.cif