Crystallography Open Database

Information card for entry 4109435

Preview

Coordinates	4109435.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H48 N3 P Ru
Calculated formula	C34 H48 N3 P Ru
SMILES	[Ru]12345([P]([C-]6C(=Cc7c6cccc7)N(C=5)C)(C(C)C)C(C)C)([n]5ccc(N(C)C)cc5)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C
Title of publication	Remarkably Facile and Reversible Ru-C(sp3) Bond Cleavage to Give a Reactive 16-Electron Cp*Ru(κ2-P,Carbene) Zwitterion
Authors of publication	Matthew A. Rankin; Gabriele Schatte; Robert McDonald; Mark Stradiotto
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	6390 - 6391
a	8.83 ± 0.0003 Å
b	10.96 ± 0.0004 Å
c	17.135 ± 0.0005 Å
α	87.246 ± 0.002°
β	83.675 ± 0.002°
γ	69.536 ± 0.002°
Cell volume	1544.08 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0642
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
178840 (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 4/10/94.	4109435.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109435.cif
58209	2012-05-25	cif/ Adding structures of 4109435 via cif-deposit CGI script.	4109435.cif