Crystallography Open Database

Information card for entry 4109093

Preview

Coordinates	4109093.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H52 N2 O P2 Ru
Calculated formula	C56 H52 N2 O P2 Ru
SMILES	[RuH2]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])=C1N(C=CN1[C@H](c1ccccc1)C)[C@H](c1ccccc1)C
Title of publication	CH Activation Reactions of Ruthenium N-Heterocyclic Carbene Complexes: Application in a Catalytic Tandem Reaction Involving CC Bond Formation from Alcohols
Authors of publication	Suzanne Burling; Belinda M. Paine; Devendrababu Nama; Victoria S. Brown; Mary F. Mahon; Timothy J. Prior; Paul S. Pregosin; Michael K. Whittlesey; Jonathan M. J. Williams
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	1987 - 1995
a	10.486 ± 0.0001 Å
b	22.622 ± 0.0003 Å
c	19.816 ± 0.0003 Å
α	90°
β	92.417 ± 0.001°
γ	90°
Cell volume	4696.46 ± 0.1 Å³
Cell temperature	396 ± 2 K
Ambient diffraction temperature	396 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.075
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0742
Weighted residual factors for all reflections included in the refinement	0.082
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
178836 (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 4/10/90.	4109093.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109093.cif
57845	2012-05-22	cif/ Adding structures of 4109093 via cif-deposit CGI script.	4109093.cif