Crystallography Open Database

Information card for entry 4064463

Preview

Coordinates	4064463.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H36 F3 O4 P Ru
Calculated formula	C31 H36 F3 O4 P Ru
SMILES	[Ru]12([P](c3c(O1)cccc3)(C(C)(C)C(C)(C)C)c1ccccc1)([O](c1ccccc1C=2)C(C)C)OC(=O)C(F)(F)F
Title of publication	Non-innocent Character of Oxyanions in Ruthenium Metathesis Catalysts
Authors of publication	Jović, Marija; Torker, Sebastian; Chen, Peter
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	15
Pages of publication	3971
a	10.0741 ± 0.0002 Å
b	19.8093 ± 0.0004 Å
c	15.2985 ± 0.0003 Å
α	90°
β	103.056 ± 0.0009°
γ	90°
Cell volume	2974.06 ± 0.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0522
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.1222
Goodness-of-fit parameter for all reflections included in the refinement	0.897
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4064463.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064463.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064463.cif
32913	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4064463 via cif-deposit CGI script.	4064463.cif