Crystallography Open Database

Information card for entry 1507658

Preview

Coordinates	1507658.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H42 O8 S4
Calculated formula	C44 H42 O8 S4
SMILES	s1c(cc2c3c4OCCCCCCOc5c(c6cc(sc6c12)c1scc2OCCOc12)c(OCCCCCCOc3ccc4)ccc5)c1scc2OCCOc12
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	11.705 ± 0.007 Å
b	17.58 ± 0.011 Å
c	10.318 ± 0.006 Å
α	90°
β	106.164 ± 0.012°
γ	90°
Cell volume	2039 ± 2 Å³
Cell temperature	453 ± 2 K
Ambient diffraction temperature	453 ± 2 K
Number of distinct elements	4
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	0.1805
Residual factor for significantly intense reflections	0.0767
Weighted residual factors for significantly intense reflections	0.1305
Weighted residual factors for all reflections included in the refinement	0.1583
Goodness-of-fit parameter for all reflections included in the refinement	0.967
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.	1507658.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507658.cif
59761	2012-06-13	cif/ Adding structures of 1507658 via cif-deposit CGI script.	1507658.cif