Crystallography Open Database

Information card for entry 4515577

Preview

Coordinates	4515577.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H49 N O3 P2 Ru
Calculated formula	C21 H49 N O3 P2 Ru
SMILES	[RuH]12([P](C(C)C)(CC[NH]2CC[P]1(C(C)C)C(C)C)C(C)C)(OCC)C#[O].OCC
Title of publication	Deeper Mechanistic Insight into Ru Pincer-Mediated Acceptorless Dehydrogenative Coupling of Alcohols: Exchanges, Intermediates, and Deactivation Species
Authors of publication	Nguyen, Duc Hanh; Trivelli, Xavier; Capet, Frédéric; Swesi, Youssef; Favre-Réguillon, Alain; Vanoye, Laurent; Dumeignil, Franck; Gauvin, Régis M.
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	5
Pages of publication	4719
a	13.2573 ± 0.0009 Å
b	13.3386 ± 0.0008 Å
c	15.3535 ± 0.001 Å
α	90°
β	92.948 ± 0.004°
γ	90°
Cell volume	2711.4 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.047
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
225728 (current)	2019-11-10	cif/ Adding structures of 4515577 via cif-deposit CGI script.	4515577.cif