Crystallography Open Database

Information card for entry 1544737

Preview

Coordinates	1544737.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H42 N2 O2 S2
Calculated formula	C32 H42 N2 O2 S2
SMILES	s1cccc1c1c(=O)n(c2c(n(c(=O)c(c3sccc3)c2)CCCCCCCC)c1)CCCCCCCC
Title of publication	A Novel Bis-Lactam Acceptor with Outstanding Molar Extinction Coefficient and Structural Planarity for Donor‒Acceptor Type Conjugated Polymer
Authors of publication	Yoon, Won Sik; Kim, Dong Won; Park, Jun-Mo; Cho, Illhun; Kwon, Oh Kyu; Whang, Dong Ryeol; Kim, Jin Hong; Park, Jung-Hwa; Park, Soo Young
Journal of publication	Macromolecules
Year of publication	2016
Journal volume	49
Journal issue	22
Pages of publication	8489
a	16.0039 ± 0.0003 Å
b	5.6678 ± 0.0001 Å
c	17.5189 ± 0.0003 Å
α	90°
β	111.918 ± 0.001°
γ	90°
Cell volume	1474.22 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0504
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1121
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
188898 (current)	2016-12-05	cif/ Adding structures of 1544737 via cif-deposit CGI script.	1544737.cif