Crystallography Open Database

Information card for entry 4069651

Preview

Coordinates	4069651.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H25 Cl O2 Ru
Calculated formula	C22 H25 Cl O2 Ru
SMILES	[Ru]1234(Cl)(C#[O])(C#[O])[c]5([c]1([c]2([c]13c(c2c(C(C(=C2C)C)C)c([c]451)C)C)C)C)C
Title of publication	Reactions of Dihydrooctamethyl-s-indacene and 1,2,3,4,7-Pentamethylindene with Ru3(CO)12: Intramolecular sp3C−H Activation
Authors of publication	Xu, Kun; Li, Bin; Xu, Shansheng; Song, Haibin; Wang, Baiquan
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	15
Pages of publication	4438
a	13.86 ± 0.003 Å
b	15.713 ± 0.003 Å
c	18.749 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4083.2 ± 1.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0786
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1389
Weighted residual factors for all reflections included in the refinement	0.1512
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
178585 (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 4/06/96.	4069651.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069651.cif
40377	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069649, 4069650, 4069651, 4069652, 4069653, 4069654 via cif-deposit CGI script.	4069651.cif