Crystallography Open Database

Information card for entry 4111321

Preview

Coordinates	4111321.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H50 O3 P2 Ru
Calculated formula	C55 H50 O3 P2 Ru
SMILES	[Ru]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([O]=C(c2c1cccc2)C(C)(C)C)(Oc1ccc(C)cc1)C#[O]
Title of publication	Direct Observation of the Oxidative Addition of the Aryl Carbon-Oxygen Bond to a Ruthenium Complex and Consideration of the Relative Reactivity between Aryl Carbon-Oxygen and Aryl Carbon-Hydrogen Bonds
Authors of publication	Satoshi Ueno; Eiichiro Mizushima; Naoto Chatani; Fumitoshi Kakiuchi
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	16516 - 16517
a	16.4202 ± 0.0004 Å
b	16.6353 ± 0.0003 Å
c	19.0681 ± 0.0004 Å
α	90°
β	90.5665 ± 0.0009°
γ	90°
Cell volume	5208.29 ± 0.19 Å³
Cell temperature	273.2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for all reflections included in the refinement	0.1115
Goodness-of-fit parameter for all reflections included in the refinement	1.724
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4111321.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111321.cif
60846	2012-06-18	cif/ Adding structures of 4111321 via cif-deposit CGI script.	4111321.cif