Crystallography Open Database

Information card for entry 1507657

Preview

Coordinates	1507657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H38 Cl2 O4 S4
Calculated formula	C42 H38 Cl2.272 O4 S4
Title of publication	Electrochemical Generation and Spectroscopic Characterization of Charge Carriers within Isolated Planar Polythiophene
Authors of publication	Shomura, Ryo; Sugiyasu, Kazunori; Yasuda, Takeshi; Sato, Akira; Takeuchi, Masayuki
Journal of publication	Macromolecules
Year of publication	2012
Journal volume	45
Journal issue	9
Pages of publication	3759
a	13.852 ± 0.007 Å
b	10.083 ± 0.005 Å
c	14.448 ± 0.007 Å
α	90°
β	90.117 ± 0.007°
γ	90°
Cell volume	2017.9 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1098
Residual factor for significantly intense reflections	0.1042
Weighted residual factors for significantly intense reflections	0.281
Weighted residual factors for all reflections included in the refinement	0.2854
Goodness-of-fit parameter for all reflections included in the refinement	1.636
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.	1507657.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507657.cif
59760	2012-06-13	cif/ Adding structures of 1507657 via cif-deposit CGI script.	1507657.cif