Crystallography Open Database

Information card for entry 4124296

Preview

Coordinates	4124296.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H50 B F4 O4 P Ru
Calculated formula	C29 H50 B F4 O4 P Ru
SMILES	[RuH]12345([P](C6CCCCC6)(C6CCCCC6)C6CCCCC6)(C#[O])[c]6([cH]5[cH]4[c]3(OC)[cH]2[cH]16)O.OC(C)C.[B](F)(F)(F)[F-]
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	10.51406 ± 0.00015 Å
b	12.032 ± 0.00016 Å
c	24.8572 ± 0.0003 Å
α	90°
β	92.3407 ± 0.0012°
γ	90°
Cell volume	3141.94 ± 0.07 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	7
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	0.0359
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0606
Weighted residual factors for all reflections included in the refinement	0.0643
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
154651 (current)	2015-09-06	cif/ Updating files of 4124296, 4124297 Original log message: Adding full bibliography for 4124296--4124297.cif.	4124296.cif
153651	2015-08-26	cif/ Adding structures of 4124296 via cif-deposit CGI script.	4124296.cif