Crystallography Open Database

Information card for entry 4112921

Preview

Coordinates	4112921.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 N O3 Ru Si
Calculated formula	C12 H13 N O3 Ru Si
SMILES	[Ru]12([n]3c([Si]([CH]2=[CH2]1)(C)C)cccc3)(C#[O])(C#[O])C#[O]
Title of publication	Catalytic Intermolecular Pauson-Khand-Type Reaction: Strong Directing Effect of Pyridylsilyl and Pyrimidylsilyl Groups and Isolation of Ru Complexes Relevant to Catalytic Reaction
Authors of publication	Kenichiro Itami; Koichi Mitsudo; Kazuyoshi Fujita; Youichi Ohashi; Jun-ichi Yoshida
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	11058 - 11066
a	8.9301 Å
b	9.493 ± 0.001 Å
c	9.7181 ± 0.0001 Å
α	71.094 ± 0.008°
β	82.632 ± 0.0003°
γ	73.364 ± 0.0004°
Cell volume	746.2 ± 0.09 Å³
Cell temperature	296.1 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 significantly intense reflections	0.059
Weighted residual factors for all reflections included in the refinement	0.066
Goodness-of-fit parameter for all reflections included in the refinement	2.255
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4112921.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112921.cif
65339	2012-09-05	cif/ Adding structures of 4112921 via cif-deposit CGI script.	4112921.cif