Crystallography Open Database

Information card for entry 4069712

Preview

Coordinates	4069712.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H147 Cl6 O6 P3 Ru3
Calculated formula	C78 H147 Cl6 O6 P3 Ru3
SMILES	[Ru]12345([Ru]67([Ru]1([Cl]6)([Cl]7)([Cl]4)([Cl]5)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)([Cl]2)([Cl]3)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
Title of publication	Multifaceted Chemistry of [(Cymene)RuCl2]2and PCy3
Authors of publication	Solari, Euro; Gauthier, Sébastien; Scopelliti, Rosario; Severin, Kay
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	15
Pages of publication	4519
a	18.1411 ± 0.0007 Å
b	26.1711 ± 0.0013 Å
c	18.2951 ± 0.001 Å
α	90°
β	102.078 ± 0.004°
γ	90°
Cell volume	8493.7 ± 0.7 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 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	0.0862
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0853
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	0.876
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
178586 (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 4/06/97.	4069712.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069712.cif
40401	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069707, 4069708, 4069709, 4069710, 4069711, 4069712 via cif-deposit CGI script.	4069712.cif