Crystallography Open Database

Information card for entry 7225075

Preview

Coordinates	7225075.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H56 N2 O4 S2
Calculated formula	C36 H56 N2 O4 S2
SMILES	c1c2c(c([C@H](CCCCCCCCCCC)/N=N/[C@@H](c3c4c(cs3)OCCO4)CCCCCCCCCCC)s1)OCCO2
Title of publication	Stereoisomers of an azine-linked donor-acceptor conjugated polymer: the impact of molecular conformation on electrical performance
Authors of publication	Poduval, Mithrabinda K.; Arrechea-Marcos, Iratxe; Ruiz Delgado, M. Carmen; Park, Taiho; López Navarrete, Juan T.; Ortiz, Rocio Ponce; Kim, Tae-Hyun
Journal of publication	RSC Adv.
Year of publication	2016
a	14.9983 ± 0.0012 Å
b	8.7827 ± 0.0006 Å
c	14.3552 ± 0.0012 Å
α	90°
β	111.777 ± 0.003°
γ	90°
Cell volume	1756 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0647
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0862
Weighted residual factors for all reflections included in the refinement	0.0951
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
182447 (current)	2016-04-30	cif/ Adding structures of 7225075, 7225076 via cif-deposit CGI script.	7225075.cif