Crystallography Open Database

Information card for entry 4515579

Preview

Coordinates	4515579.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H41 N O3 P2 Ru
Calculated formula	C19 H41 N O3 P2 Ru
SMILES	[RuH]12([P](CC[NH]2CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)(OC(=O)C)C#[O]
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	14.17 ± 0.0005 Å
b	15.3918 ± 0.0006 Å
c	21.741 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	4741.8 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0291
Residual factor for significantly intense reflections	0.0208
Weighted residual factors for significantly intense reflections	0.0473
Weighted residual factors for all reflections included in the refinement	0.0506
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
225730 (current)	2019-11-10	cif/ Adding structures of 4515579 via cif-deposit CGI script.	4515579.cif