Crystallography Open Database

Information card for entry 4510838

Preview

Coordinates	4510838.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H22 Cl2 N2 Ru
Calculated formula	C17 H22 Cl2 N2 Ru
SMILES	C1[C]2(C)=[CH]3CC[CH]4=[C]5(C)C[Ru]12345(Cl)(Cl)[n]1c[nH]c2ccccc12
Title of publication	Imidazole Based Ruthenium(IV) Complexes as Highly Efficient Bifunctional Catalysts for the Redox Isomerization of Allylic Alcohols in Aqueous Medium: Water as Cooperating Ligand
Authors of publication	Díez, Josefina; Gimeno, José; Lledós, Agustí; Suárez, Francisco J.; Vicent, Cristian
Journal of publication	ACS Catalysis
Year of publication	2012
Journal volume	2
Journal issue	10
Pages of publication	2087
a	14.9645 ± 0.0001 Å
b	14.1657 ± 0.0001 Å
c	15.9196 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	3374.68 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0218
Residual factor for significantly intense reflections	0.0208
Weighted residual factors for significantly intense reflections	0.055
Weighted residual factors for all reflections included in the refinement	0.0556
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179655 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/08.	4510838.cif
113555	2014-05-13	cif/ Adding structures of 4510838 via cif-deposit CGI script.	4510838.cif