Crystallography Open Database

Information card for entry 4109433

Preview

Coordinates	4109433.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H38 N P Ru
Calculated formula	C27 H38 N P Ru
SMILES	[Ru]123456([P](C71C(=Cc1ccccc71)N(C=6)C)(C(C)C)C(C)C)[c]1([c]2([c]3([c]4([c]51C)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	8.3256 ± 0.0005 Å
b	15.1105 ± 0.001 Å
c	21.0117 ± 0.0014 Å
α	84.0995 ± 0.0009°
β	79.32 ± 0.0009°
γ	78.8049 ± 0.0009°
Cell volume	2542 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0282
Residual factor for significantly intense reflections	0.0247
Weighted residual factors for significantly intense reflections	0.0656
Weighted residual factors for all reflections included in the refinement	0.0691
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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.	4109433.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109433.cif
58207	2012-05-25	cif/ Adding structures of 4109433 via cif-deposit CGI script.	4109433.cif