Crystallography Open Database

Information card for entry 1571952

1571951 << 1571952 >> 1571953

Preview

Coordinates	1571952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H23 N O2 S2
Calculated formula	C28 H23 N O2 S2
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	8.6676 ± 0.0008 Å
b	10.309 ± 0.0008 Å
c	15.1742 ± 0.0013 Å
α	75.237 ± 0.007°
β	82.715 ± 0.007°
γ	71.385 ± 0.008°
Cell volume	1241 ± 0.2 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 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	0.1609
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1383
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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.	1571952.cif
292491	2024-06-21	cif/ Adding structures of 1571952, 1571953 via cif-deposit CGI script.	1571952.cif