Crystallography Open Database

Information card for entry 1550955

Preview

Coordinates	1550955.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H40 N2 Ru2
Calculated formula	C32 H40 N2 Ru2
SMILES	[Ru]1234567([RuH]89%10%11%12([N]%131c1c(C=C[CH]8=%13)ccc8c1[n]2ccc8)([c]1([c]9([c]%10([c]%11([c]%121C)C)C)C)C)[H]7)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C
Title of publication	Diruthenium Complexes Having a Partially Hydrogenated Bipyridine Ligand: Plausible Mechanism for the Dehydrogenative Coupling of Pyridines at a Diruthenium Site
Authors of publication	Takao, Toshihiro; Kawashima, Takashi; Nagae, Ryo; Kanda, Hideyuki; Watanabe, Wataru
Journal of publication	Faraday Discussions
Year of publication	2019
a	10.8926 ± 0.0009 Å
b	16.1224 ± 0.0014 Å
c	16.4294 ± 0.0012 Å
α	89.244 ± 0.002°
β	78.917 ± 0.002°
γ	77.643 ± 0.002°
Cell volume	2764.7 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1312
Residual factor for significantly intense reflections	0.0821
Weighted residual factors for significantly intense reflections	0.1807
Weighted residual factors for all reflections included in the refinement	0.2146
Goodness-of-fit parameter for all reflections included in the refinement	0.967
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
214812 (current)	2019-04-27	cif/ Adding structures of 1550951, 1550952, 1550953, 1550954, 1550955 via cif-deposit CGI script.	1550955.cif