Crystallography Open Database

Information card for entry 4514137

Preview

Coordinates	4514137.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H31 Cl N3 O2 P Ru
Calculated formula	C22 H31 Cl N3 O2 P Ru
SMILES	[RuH]12([P](Nc3[n]1c1c(ccc4ccc[n]2c14)cc3)(C(C)(C)C)C(C)(C)C)(C#[O])Cl.OC
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	8.4904 ± 0.0001 Å
b	16.3262 ± 0.0003 Å
c	17.4261 ± 0.0003 Å
α	90°
β	97.79 ± 0.001°
γ	90°
Cell volume	2393.24 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0335
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.0671
Weighted residual factors for all reflections included in the refinement	0.0695
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
200651 (current)	2017-09-12	cif/ Updating files of 4514136, 4514137 Original log message: Adding full bibliography for 4514136--4514137.cif.	4514137.cif
197205	2017-06-04	cif/ Adding structures of 4514137 via cif-deposit CGI script.	4514137.cif