Crystallography Open Database

Information card for entry 4069929

Preview

Coordinates	4069929.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H39 Br O2 P2 Ru
Calculated formula	C47 H39 Br O2 P2 Ru
SMILES	[Ru]1(Br)(C#[O])([O]=C2CCCc3cccc1c23)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	A New Oxidative Addition of Ruthenium(0) into an Aryl Halide Bond and Subsequent Intermolecular C−H Insertion
Authors of publication	Grounds, Helen; Anderson, James C.; Hayter, Barry; Blake, Alexander J.
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	17
Pages of publication	5289
a	25.24 ± 0.002 Å
b	9.8942 ± 0.0007 Å
c	15.5546 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3884.4 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0569
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.07
Weighted residual factors for all reflections included in the refinement	0.0734
Goodness-of-fit parameter for all reflections included in the refinement	0.88
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
178588 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/99.	4069929.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069929.cif
40514	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069928, 4069929, 4069930 via cif-deposit CGI script.	4069929.cif