Crystallography Open Database

Information card for entry 4342852

Preview

Coordinates	4342852.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H17 N3 S
Calculated formula	C24 H17 N3 S
SMILES	S(c1ccc(C#Cc2cc(nc(c2)c2ncccc2)c2ncccc2)cc1)C
Title of publication	Synthesis, Electrochemistry, and Single-Molecule Conductance of Bimetallic 2,3,5,6-Tetra(pyridine-2-yl)pyrazine-Based Complexes.
Authors of publication	Davidson, Ross; Liang, Jing-Hong; Costa Milan, David; Mao, Bing-Wei; Nichols, Richard J.; Higgins, Simon J.; Yufit, Dmitry S.; Beeby, Andrew; Low, Paul J.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	11
Pages of publication	5487 - 5494
a	10.387 ± 0.0012 Å
b	27.297 ± 0.003 Å
c	14.2014 ± 0.0016 Å
α	90°
β	110.552 ± 0.004°
γ	90°
Cell volume	3770.3 ± 0.7 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1067
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1495
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
138142 (current)	2015-06-05	cif/ Updating files of 4342852, 4342853, 4342854 Original log message: Adding full bibliography for 4342852--4342854.cif.	4342852.cif
136605	2015-05-16	cif/ Adding structures of 4342852, 4342853, 4342854 via cif-deposit CGI script.	4342852.cif