Crystallography Open Database

Information card for entry 4132370

Preview

Coordinates	4132370.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H8 N2 S2
Calculated formula	C10 H8 N2 S2
SMILES	c1cc(ccn1)SSc1ccncc1
Title of publication	Controlling Supramolecular Chirality of Two-Component Hydrogels by J- and H-Aggregation of Building Blocks.
Authors of publication	Liu, Guofeng; Sheng, Jianhui; Wu, Hongwei; Yang, Chaolong; Yang, Guangbao; Li, Yongxin; Ganguly, Rakesh; Zhu, Liangliang; Zhao, Yanli
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	20
Pages of publication	6467 - 6473
a	6.51 ± 0.0003 Å
b	8.6267 ± 0.0003 Å
c	17.3423 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	973.94 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.0498
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0692
Weighted residual factors for all reflections included in the refinement	0.0754
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
242353 (current)	2019-11-26	cif/ Adding structures of 4132370 via cif-deposit CGI script.	4132370.cif