Crystallography Open Database

Information card for entry 1515408

Preview

Coordinates	1515408.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H23 N S2
Calculated formula	C19 H23 N S2
SMILES	s1cc2c(c1)nc(s2)c1ccc(cc1)CCCCCCCC
Title of publication	Easy and versatile synthesis of new poly(thieno[3,4-d]thiazole)s
Authors of publication	Allard, Nicolas; Najari, Ahmed; Pouliot, Jean-Rémi; Pron, Agnieszka; Grenier, François; Leclerc, Mario
Journal of publication	Polymer Chemistry
Year of publication	2012
Journal volume	3
Journal issue	10
Pages of publication	2875
a	5.48322 ± 0.00009 Å
b	41.7378 ± 0.0007 Å
c	7.65094 ± 0.00013 Å
α	90°
β	107.176 ± 0.0009°
γ	90°
Cell volume	1672.89 ± 0.05 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0414
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.0973
Goodness-of-fit parameter for all reflections included in the refinement	1.185
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
288643 (current)	2024-01-03	Changed data name '_iucr_refine_instructions' to '_iucr_refine_instructions_details' in multiple entries.	1515408.cif
176729	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.	1515408.cif
111727	2014-04-26	cif/ Adding structures of 1515408 via cif-deposit CGI script.	1515408.cif