Crystallography Open Database

Information card for entry 1571953

1571952 << 1571953 >> 1571954

Preview

Coordinates	1571953.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H17 N O4 S2
Calculated formula	C26 H17 N O4 S2
SMILES	CC(=O)Sc1ccc(cc1)C#Cc1c(ccc(c1)C#Cc1ccc(cc1)SC(=O)C)N(=O)=O
Title of publication	How substituents tune quantum interference in meta-OPE3 molecular junctions to control thermoelectric transport.
Authors of publication	Yan, Shen; Luan, Yuxuan; Xu, Hailiang; Fan, Hao; Martin, León; Gupta, Arvind Kumar; Linke, Heiner; Meyhofer, Edgar; Reddy, Pramod; Pauly, Fabian; Wärnmark, Kenneth
Journal of publication	Nanoscale
Year of publication	2024
Journal volume	16
Journal issue	29
Pages of publication	13905 - 13914
a	11.7163 ± 0.0007 Å
b	21.0713 ± 0.0009 Å
c	10.6802 ± 0.0006 Å
α	90°
β	116.822 ± 0.008°
γ	90°
Cell volume	2353 ± 0.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.2043
Residual factor for significantly intense reflections	0.0703
Weighted residual factors for significantly intense reflections	0.1802
Weighted residual factors for all reflections included in the refinement	0.2354
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
293880 (current)	2024-08-05	cif/ Updating files of 1571952, 1571953 Original log message: Adding full bibliography for 1571952--1571953.cif.	1571953.cif
292491	2024-06-21	cif/ Adding structures of 1571952, 1571953 via cif-deposit CGI script.	1571953.cif