Crystallography Open Database

Information card for entry 4514136

Preview

Coordinates	4514136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H27 Cl N3 O P Ru
Calculated formula	C19 H27 Cl N3 O P Ru
SMILES	[RuH]12([P](Nc3[n]1c(c1[n]2cccc1)ccc3)(C(C)(C)C)C(C)(C)C)(Cl)C#[O]
Title of publication	Selective Catalytic Hydrogenation of Arenols by a Well-Defined Complex of Ruthenium and Phosphorus‒Nitrogen PN3‒Pincer Ligand Containing a Phenanthroline Backbone
Authors of publication	Li, Huaifeng; Wang, Yuan; Lai, Zhiping; Huang, Kuo-Wei
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	7
Pages of publication	4446
a	8.539 ± 0.0002 Å
b	15.0653 ± 0.0004 Å
c	32.9272 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4235.84 ± 0.19 Å³
Cell temperature	270 ± 2 K
Ambient diffraction temperature	270 ± 2 K
Number of distinct elements	7
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	0.0534
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1367
Weighted residual factors for all reflections included in the refinement	0.1373
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
200651 (current)	2017-09-12	cif/ Updating files of 4514136, 4514137 Original log message: Adding full bibliography for 4514136--4514137.cif.	4514136.cif
197204	2017-06-04	cif/ Adding structures of 4514136 via cif-deposit CGI script.	4514136.cif