Crystallography Open Database

Information card for entry 4114250

Preview

Coordinates	4114250.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48.5 H44 Cl2 N2 O2 Ru
Calculated formula	C48.5 H44 Cl2 N2 O2 Ru
SMILES	[Ru]12(Cl)(Oc3c(c4c5c(ccc4N4C=1N(c1c(C)cc(cc1C)C)CC4)cccc5)c1c(cc3)cccc1)=Cc1c(c(c3ccccc3)ccc1)[O]2C(C)C.ClCCl
Title of publication	Chiral Ru-Based Complexes for Asymmetric Olefin Metathesis: Enhancement of Catalyst Activity through Steric and Electronic Modifications
Authors of publication	Joshua J. Van Veldhuizen; Dennis G. Gillingham; Steven B. Garber; Osamu Kataoka; Amir H. Hoveyda
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	12502 - 12508
a	8.8427 ± 0.0006 Å
b	14.0094 ± 0.001 Å
c	17.1887 ± 0.0012 Å
α	100.107 ± 0.002°
β	96.21 ± 0.001°
γ	95.706 ± 0.002°
Cell volume	2068.7 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0359
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
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.	4114250.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114250.cif
67536	2012-09-28	cif/ Adding structures of 4114250 via cif-deposit CGI script.	4114250.cif