Crystallography Open Database

Information card for entry 4124297

Preview

Coordinates	4124297.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H48 B F4 O3 P Ru
Calculated formula	C28 H48 B F4 O3 P Ru
SMILES	[RuH]12345([P](C6CCCCC6)(C6CCCCC6)C6CCCCC6)([c]6([cH]5[cH]4[cH]3[cH]2[cH]16)O)C#[O].[B](F)(F)(F)[F-].OC(C)C
Title of publication	Scope and Mechanistic Analysis for Chemoselective Hydrogenolysis of Carbonyl Compounds Catalyzed by a Cationic Ruthenium Hydride Complex with a Tunable Phenol Ligand.
Authors of publication	Kalutharage, Nishantha; Yi, Chae S.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	34
Pages of publication	11105 - 11114
a	10.29093 ± 0.00013 Å
b	18.577 ± 0.0003 Å
c	31.942 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	6106.5 ± 0.15 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0443
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.0966
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
154651 (current)	2015-09-06	cif/ Updating files of 4124296, 4124297 Original log message: Adding full bibliography for 4124296--4124297.cif.	4124297.cif
153652	2015-08-26	cif/ Adding structures of 4124297 via cif-deposit CGI script.	4124297.cif