Crystallography Open Database

Information card for entry 1559032

Preview

Coordinates	1559032.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H18 S2
Calculated formula	C26 H18 S2
SMILES	S1CCc2cc(ccc12)C#Cc1ccc(C#Cc2cc3CCSc3cc2)cc1
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	12.3046 ± 0.001 Å
b	8.9443 ± 0.0008 Å
c	9.132 ± 0.0007 Å
α	90°
β	98.241 ± 0.007°
γ	90°
Cell volume	994.65 ± 0.14 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	0.0608
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1246
Weighted residual factors for all reflections included in the refinement	0.1376
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation probe	x-ray
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
257629 (current)	2020-10-06	cif/ Updating files of 1559032, 1559033 Original log message: Adding full bibliography for 1559032--1559033.cif.	1559032.cif
256294	2020-09-10	cif/ Adding structures of 1559032, 1559033 via cif-deposit CGI script.	1559032.cif