Crystallography Open Database

Information card for entry 4114457

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Structure parameters

Formula	C6 H4 I2 O2 S
Calculated formula	C6 H4 I2 O2 S
SMILES	Ic1sc(I)c2OCCOc12
Title of publication	Solid-State Synthesis of a Conducting Polythiophene via an Unprecedented Heterocyclic Coupling Reaction
Authors of publication	Hong Meng; Dmitrii F. Perepichka; Michael Bendikov; Fred Wudl; Grant Z. Pan; Wenjiang Yu; Wenjian Dong; Stuart Brown
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	15151 - 15162
a	11.432 ± 0.003 Å
b	4.9022 ± 0.0014 Å
c	15.932 ± 0.005 Å
α	90°
β	96.396 ± 0.006°
γ	90°
Cell volume	887.3 ± 0.4 Å³
Cell temperature	373 ± 2 K
Ambient diffraction temperature	373 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0321
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.08
Weighted residual factors for all reflections included in the refinement	0.0811
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4114457.cif
178915	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/44.	4114457.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114457.cif
67783	2012-10-04	cif/ Adding structures of 4114457 via cif-deposit CGI script.	4114457.cif