Crystallography Open Database

Information card for entry 1559033

Preview

Coordinates	1559033.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H22 S2
Calculated formula	C34 H22 S2
Title of publication	Electronic conductance and thermopower of single-molecule junctions of oligo(phenyleneethynylene) derivatives.
Authors of publication	Dekkiche, Hervé; Gemma, Andrea; Tabatabaei, Fatemeh; Batsanov, Andrei S.; Niehaus, Thomas; Gotsmann, Bernd; Bryce, Martin R.
Journal of publication	Nanoscale
Year of publication	2020
Journal volume	12
Journal issue	36
Pages of publication	18908 - 18917
a	9.7811 ± 0.0004 Å
b	23.2361 ± 0.0011 Å
c	11.2452 ± 0.0005 Å
α	90°
β	108.171 ± 0.002°
γ	90°
Cell volume	2428.29 ± 0.19 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	3
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	0.072
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.1245
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
257629 (current)	2020-10-06	cif/ Updating files of 1559032, 1559033 Original log message: Adding full bibliography for 1559032--1559033.cif.	1559033.cif
256294	2020-09-10	cif/ Adding structures of 1559032, 1559033 via cif-deposit CGI script.	1559033.cif