Crystallography Open Database

Information card for entry 4111015

Preview

Coordinates	4111015.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H46 Cl4 N2 O P2 Ru
Calculated formula	C46 H46 Cl4 N2 O P2 Ru
SMILES	[RuH](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])=C1NC(=C(N1C(C)C)C)C.ClC(Cl)Cl
Title of publication	Ruthenium Induced C-N Bond Activation of an N-Heterocyclic Carbene: Isolation of C- and N-Bound Tautomers
Authors of publication	Suzanne Burling; Mary F. Mahon; Rachael E. Powell; Michael K. Whittlesey; Jonathan M. J. Williams
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	13702 - 13703
a	10.429 ± 0.0001 Å
b	12.625 ± 0.0001 Å
c	17.859 ± 0.0002 Å
α	107.683 ± 0.001°
β	95.349 ± 0.001°
γ	99.035 ± 0.001°
Cell volume	2187.57 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0494
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0771
Weighted residual factors for all reflections included in the refinement	0.0831
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
178881 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/10.	4111015.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111015.cif
60538	2012-06-15	cif/ Adding structures of 4111015 via cif-deposit CGI script.	4111015.cif