Crystallography Open Database

Information card for entry 4069654

Preview

Coordinates	4069654.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H22 O4 Ru2
Calculated formula	C26 H22 O4 Ru2
SMILES	C1(=O)[Ru]23456([c]78c(ccc([c]58[cH]4[cH]3[cH]27)C)C)(C(=O)[Ru]234516(C#[O])[c]16[c]5([cH]4[cH]3[cH]21)c(ccc6C)C)C#[O]
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	9.1989 ± 0.0018 Å
b	6.4973 ± 0.0013 Å
c	18.873 ± 0.004 Å
α	90°
β	100.89 ± 0.03°
γ	90°
Cell volume	1107.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0315
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0637
Weighted residual factors for all reflections included in the refinement	0.0668
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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.	4069654.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069654.cif
40377	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069649, 4069650, 4069651, 4069652, 4069653, 4069654 via cif-deposit CGI script.	4069654.cif