Crystallography Open Database

Information card for entry 4501226

Preview

Coordinates	4501226.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	EDT-TTFI2,ClO4
Formula	C8 H4 Cl I2 O4 S6
Calculated formula	C8 H4 Cl I2 O4 S6
SMILES	IC1=C(I)SC(S1)=C1SC2=C(S1)SCCS2.Cl(=O)(=O)(=O)[O-]
Title of publication	Strong Iodine···Oxygen Interactions in Molecular Conductors Incorporating Sulfonate Anions
Authors of publication	Shin, Kyung-Soon; Brezgunova, Mariya; Jeannin, Olivier; Roisnel, Thierry; Camerel, Franck; Auban-Senzier, Pascale; Fourmigué, Marc
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	12
Pages of publication	5337
a	7.6417 ± 0.0004 Å
b	23.3523 ± 0.0009 Å
c	9.7987 ± 0.0006 Å
α	90°
β	108.017 ± 0.007°
γ	90°
Cell volume	1662.85 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0321
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0592
Weighted residual factors for all reflections included in the refinement	0.0609
Goodness-of-fit parameter for all reflections included in the refinement	1.166
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
179543 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/12.	4501226.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501226.cif
34819	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501226, 4501227, 4501228, 4501229, 4501230 via cif-deposit CGI script.	4501226.cif