Crystallography Open Database

Information card for entry 4082146

Preview

Coordinates	4082146.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H44 O3 P2 Ru
Calculated formula	C53 H44 O3 P2 Ru
SMILES	C1(C)=[O][Ru](C#[O])(C=C(c2ccccc2)c2ccccc2)(O1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Mapping the Elimination of Water from Hydroxyvinylidene Complexes of Ruthenium(II): Access to Allenylidene and Vinylvinylidene Complexes in a Stepwise Fashion
Authors of publication	Smith, Elizabeth J.; Johnson, David G.; Thatcher, Robert J.; Whitwood, Adrian C.; Lynam, Jason M.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	24
Pages of publication	7407
a	9.5638 ± 0.0005 Å
b	11.9179 ± 0.0007 Å
c	18.5356 ± 0.001 Å
α	79.011 ± 0.005°
β	88.831 ± 0.004°
γ	86.219 ± 0.004°
Cell volume	2069.4 ± 0.2 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 0.1 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	0.0483
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0739
Weighted residual factors for all reflections included in the refinement	0.0794
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178710 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/21.	4082146.cif
92187	2014-01-12	cif/ Adding structures of 4082141, 4082142, 4082143, 4082144, 4082145, 4082146 via cif-deposit CGI script.	4082146.cif