Crystallography Open Database

Information card for entry 4121591

Preview

Coordinates	4121591.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 N2 O5 S2
Calculated formula	C18 H12 N2 O5 S2
SMILES	s1c(c2ccc(c3scc4OCCOc34)c3nonc23)c2OCCOc2c1
Title of publication	Unusual doping of donor-acceptor-type conjugated polymers using lewis acids.
Authors of publication	Poverenov, Elena; Zamoshchik, Natalia; Patra, Asit; Ridelman, Yonatan; Bendikov, Michael
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	13
Pages of publication	5138 - 5149
a	21.191 ± 0.004 Å
b	15.335 ± 0.003 Å
c	5.0155 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1629.9 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0339
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0703
Weighted residual factors for all reflections included in the refinement	0.0729
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4121591.cif
109075	2014-04-08	cif/ Adding structures of 4121591 via cif-deposit CGI script.	4121591.cif