Crystallography Open Database

Information card for entry 4501230

Preview

Coordinates	4501230.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(EDT-TTFI2)4,2,6-anthracene bis(sulfonate)
Formula	C54 H28 I10 O6 S32
Calculated formula	C54.016 H28.032 I9.984 O6 S32.016
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	8.2897 ± 0.0005 Å
b	16.5934 ± 0.001 Å
c	17.3822 ± 0.0009 Å
α	69.717 ± 0.002°
β	87.867 ± 0.002°
γ	79.992 ± 0.002°
Cell volume	2207.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0698
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1356
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4501230.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501230.cif
34819	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501226, 4501227, 4501228, 4501229, 4501230 via cif-deposit CGI script.	4501230.cif