Crystallography Open Database

Information card for entry 4109434

Preview

Coordinates	4109434.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H50 N P Ru Si
Calculated formula	C39 H50 N P Ru Si
SMILES	[RuH]123456([Si](C7([P]1(C(C)C)C(C)C)C(=Cc1ccccc71)N(C2)C)(c1ccccc1)c1ccccc1)[c]1([c]3([c]4([c]5([c]61C)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	9.487 ± 0.0017 Å
b	11.844 ± 0.002 Å
c	16.851 ± 0.004 Å
α	98.505 ± 0.01°
β	101.4 ± 0.008°
γ	107.029 ± 0.009°
Cell volume	1731.4 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0964
Residual factor for significantly intense reflections	0.0631
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.1436
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	4109434.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109434.cif
58208	2012-05-25	cif/ Adding structures of 4109434 via cif-deposit CGI script.	4109434.cif