Crystallography Open Database

Information card for entry 1564072

Preview

Coordinates	1564072.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H50 Cl8 N8 Ru2 S2
Calculated formula	C70 H50 Cl8 N8 Ru2 S2
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	14.9221 ± 0.0003 Å
b	19.5861 ± 0.0004 Å
c	23.0841 ± 0.0003 Å
α	90°
β	94.565 ± 0.002°
γ	90°
Cell volume	6725.3 ± 0.2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
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	0.0505
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1196
Weighted residual factors for all reflections included in the refinement	0.1228
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1564072.cif