Crystallography Open Database

Information card for entry 1564070

Preview

Coordinates	1564070.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H58 N8 Ru2 S2
Calculated formula	C70 H58 N8 Ru2 S2
SMILES	c1(ccccc1)[N]1=CN(c2ccccc2)[Ru]234([N](=CN(c5ccccc5)[Ru]12(C#Cc1ccc(SC)cc1)(N(C=[N]3c1ccccc1)c1ccccc1)N(C=[N]4c1ccccc1)c1ccccc1)c1ccccc1)C#Cc1ccc(SC)cc1
Title of publication	Control of Dominant Conduction Orbitals by Peripheral Substituents in Paddle-Wheel Diruthenium Alkynyl Molecular Junctions
Authors of publication	Ogawa, Shiori; Chattopadhyay, Swarup; Tanaka, Yuya; Ohto, Tatsuhiko; Tada, Tomofumi; Tada, Hirokazu; Fujii, Shintaro; Nishino, Tomoaki; Akita, Munetaka
Journal of publication	Chemical Science
Year of publication	2021
a	24.113 ± 0.0004 Å
b	15.1675 ± 0.0003 Å
c	16.6699 ± 0.0003 Å
α	90°
β	104.8 ± 0.002°
γ	90°
Cell volume	5894.48 ± 0.19 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0314
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0833
Weighted residual factors for all reflections included in the refinement	0.0839
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
267414 (current)	2021-07-09	cif/ Adding structures of 1564070, 1564071, 1564072 via cif-deposit CGI script.	1564070.cif