Crystallography Open Database

Information card for entry 4105495

Preview

Coordinates	4105495.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H56 O P2 Ru
Calculated formula	C61 H56 O P2 Ru
SMILES	[Ru]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)(/C=C/C(OC)C(CC=C)(c5ccccc5)c5ccccc5)[cH]5[cH]4[cH]3[cH]2[cH]15
Title of publication	Reactions of Ruthenium Cp Phosphine Complex with 4,4-Disubstituted-1,6-Enynes: Effect of Methyl Substituents in the Olefinic Fraction
Authors of publication	Chia-Pei Chung; Chien-Chih Chen; Ying-Chih Lin; Yi-Hong Liu; Yu Wang
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	18366 - 18375
a	9.957 ± 0.0002 Å
b	36.5312 ± 0.0008 Å
c	13.9075 ± 0.0003 Å
α	90°
β	105.754 ± 0.002°
γ	90°
Cell volume	4868.71 ± 0.19 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0712
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1124
Goodness-of-fit parameter for all reflections included in the refinement	1.12
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
178800 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/54.	4105495.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4105495.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4105495.cif
30692	2011-11-15	../uploads/cif-deposit/cod/cif Adding structures of 4105495 via cif-deposit CGI script.	4105495.cif