Crystallography Open Database

Information card for entry 4104464

Preview

Coordinates	4104464.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H42 N O3 P Ru
Calculated formula	C41 H42 N O3 P Ru
SMILES	[Ru]12(c3c(C(=[O]1)C(C)(C)C)cccc3)(Nc1c(C(=[O]2)C(C)(C)C)cccc1)(C#[O])[P](c1ccccc1)(c1ccccc1)c1ccccc1
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	10.564 ± 0.004 Å
b	19.327 ± 0.007 Å
c	18.127 ± 0.007 Å
α	90 ± 0.0014°
β	104.733 ± 0.0016°
γ	90 ± 0.0014°
Cell volume	3579 ± 2 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 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 all reflections	0.0427
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0949
Weighted residual factors for all reflections included in the refinement	0.0977
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
178790 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/44.	4104464.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104464.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104464.cif
29488	2011-11-03	../uploads/cif-deposit/cod/cif Adding structures of 4104464 via cif-deposit CGI script.	4104464.cif