Crystallography Open Database

Information card for entry 4104465

Preview

Coordinates	4104465.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H44 N O3 P Ru
Calculated formula	C42 H44 N O3 P Ru
SMILES	[Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([O]=C(C(C)(C)C)c3cc(C)ccc3N1)([O]=C(C(C)(C)C)c1ccccc21)C#[O]
Title of publication	Cleavage of C-N Bonds in Aniline Derivatives on a Ruthenium Center and Its Relevance to Catalytic C-C Bond Formation
Authors of publication	Tetsuro Koreeda; Takuya Kochi; Fumitoshi Kakiuchi
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	7238 - 7239
a	10.724 ± 0.003 Å
b	18.588 ± 0.006 Å
c	18.785 ± 0.006 Å
α	90°
β	102.085 ± 0.003°
γ	90°
Cell volume	3662 ± 2 Å³
Cell temperature	93.1 K
Number of distinct elements	6
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	0.0364
Weighted residual factors for all reflections included in the refinement	0.0917
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71075 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.	4104465.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104465.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104465.cif
29489	2011-11-03	../uploads/cif-deposit/cod/cif Adding structures of 4104465 via cif-deposit CGI script.	4104465.cif