Crystallography Open Database

Information card for entry 4065592

Preview

Coordinates	4065592.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H40 O4 Ru
Calculated formula	C36 H28 O4 Ru
SMILES	[Ru]1234([c]5([c]4([c]3([c]2([c]15c1ccccc1)c1ccc(cc1)C)c1ccc(cc1)C)c1ccccc1)O)(C#[O])(C#[O])/C=C/C=O
Title of publication	Formation of β-Ruthenium-Substituted Enones from Propargyl Alcohols†
Authors of publication	Casey, Charles P.; Jiao, Xiangdong; Guzei, Ilia. A.
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	21
Pages of publication	4829
a	14.3325 ± 0.0014 Å
b	13.4732 ± 0.0014 Å
c	18.2546 ± 0.0019 Å
α	90°
β	101.331 ± 0.003°
γ	90°
Cell volume	3456.3 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0439
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0776
Weighted residual factors for all reflections included in the refinement	0.0809
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
178548 (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 4/06/55.	4065592.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4065592.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4065592.cif
33614	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4065592 via cif-deposit CGI script.	4065592.cif