Crystallography Open Database

Information card for entry 4068454

Preview

Coordinates	4068454.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H28 Cl O7 P Ru
Calculated formula	C31 H28 Cl O7 P Ru
SMILES	[Ru]1234(Cl)([P](c5ccccc5)(c5ccccc5)c5ccccc5)([cH]5[c]4([c]3([cH]2[c]15C(=O)OC)C(=O)OC)CC(=O)OC)C#[O]
Title of publication	Stable Cationic and Neutral Ruthenabenzenes
Authors of publication	Clark, George R.; O’Neale, Tamsin R.; Roper, Warren R.; Tonei, Deborah M.; Wright, L. James
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	2
Pages of publication	567
a	10.4447 ± 0.0002 Å
b	10.9505 ± 0.0001 Å
c	13.7417 ± 0.0002 Å
α	77.438 ± 0.001°
β	86.789 ± 0.001°
γ	69.645 ± 0.001°
Cell volume	1437.95 ± 0.04 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0228
Residual factor for significantly intense reflections	0.0206
Weighted residual factors for significantly intense reflections	0.0553
Weighted residual factors for all reflections included in the refinement	0.0562
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
178574 (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 4/06/84.	4068454.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068454.cif
39774	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068454, 4068455, 4068456 via cif-deposit CGI script.	4068454.cif