Crystallography Open Database

Information card for entry 4121592

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Structure parameters

Formula	C18 H12 N2 O4 S Se2
Calculated formula	C18 H12 N2 O4 S Se2
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	4.4551 ± 0.0009 Å
b	15.982 ± 0.003 Å
c	23.91 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1702.4 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0659
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0684
Weighted residual factors for all reflections included in the refinement	0.0839
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4121592.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4121592.cif
109076	2014-04-08	cif/ Adding structures of 4121592 via cif-deposit CGI script.	4121592.cif