Crystallography Open Database

Information card for entry 1508451

Preview

Coordinates	1508451.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(EDT-TTF-I2)2,DDQ,CH3CN
Chemical name	bis(3,4-diiodo-3',4'-ethyleneditio-tetrathiafulvalene), dichlorodicyanobenzoquinone, acetenitrile
Formula	C26 H11 Cl2 I4 N3 O2 S12
Calculated formula	C26 H11 Cl2 I4 N3 O2 S12
SMILES	IC1=C(I)SC(S1)=C1SC2=C(S1)SCCS2.IC1=C(I)SC(S1)=C1SC2=C(S1)SCCS2.ClC1=C(Cl)C(=O)C(=C(C1=O)C#N)C#N.N#CC
Title of publication	Halogen Bonding Interactions in DDQ Charge Transfer Salts with Iodinated TTFs
Authors of publication	Lieffrig, Julien; Jeannin, Olivier; Shin, Kyoung-Soon; Auban-Senzier, Pascale; Fourmigue, Marc
Journal of publication	Crystals
Year of publication	2012
Journal volume	2
Journal issue	2
Pages of publication	327 - 337
a	7.4173 ± 0.0009 Å
b	12.9354 ± 0.0015 Å
c	21.258 ± 0.003 Å
α	79.6 ± 0.004°
β	85.564 ± 0.004°
γ	75.854 ± 0.004°
Cell volume	1944.1 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0676
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1145
Weighted residual factors for all reflections included in the refinement	0.1444
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508451.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508451.cif
69279	2012-12-06	cif/ Adding structures of 1508451 via cif-deposit CGI script.	1508451.cif