Crystallography Open Database

Information card for entry 1567423

Preview

Coordinates	1567423.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H24 N2 O2 S2
Calculated formula	C32 H24 N2 O2 S2
SMILES	c1ccc2c(c1)C(=C(C2=O)C1=C(c2c(cccc2)C1=O)Nc1ccc(SC)cc1)Nc1ccc(SC)cc1
Title of publication	Hydrogen-bond-induced quantum interference in single-molecule junctions of regioisomers
Authors of publication	Ge, Lingbing; Hou, Songjun; Chen, Yaorong; Wu, Qingqing; Long, Lanxin; Yang, Xingzhou; Ji, Yu; Lin, Luchun; Xue, Guodong; Liu, Junyang; Liu, Xiaodong; Lambert, Colin J.; Hong, Wenjing; Zheng, Yonghao
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	33
Pages of publication	9552 - 9559
a	4.88 ± 0.003 Å
b	10.531 ± 0.006 Å
c	12.724 ± 0.007 Å
α	105.72 ± 0.02°
β	91.51 ± 0.02°
γ	99.05 ± 0.03°
Cell volume	620 ± 0.6 Å³
Cell temperature	178 ± 2 K
Ambient diffraction temperature	178 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1199
Residual factor for significantly intense reflections	0.0987
Weighted residual factors for significantly intense reflections	0.2318
Weighted residual factors for all reflections included in the refinement	0.2482
Goodness-of-fit parameter for all reflections included in the refinement	0.987
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277662 (current)	2022-09-06	cif/ Updating files of 1567422, 1567423 Original log message: Adding full bibliography for 1567422--1567423.cif.	1567423.cif
277044	2022-08-03	cif/ Adding structures of 1567422, 1567423 via cif-deposit CGI script.	1567423.cif