Crystallography Open Database

Information card for entry 4074224

Preview

Coordinates	4074224.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H34 Cl2 Ir N3
Calculated formula	C22 H34 Cl2 Ir N3
SMILES	[Ir]1234(Cl)(Cl)(=C5N(C(=C(N5C)C)C)C)[c]5(CCN(C)C)[c]1([c]2([c]3([c]45C)C)C)C.Cc1ccccc1
Title of publication	Synthesis of New Iridium N-Heterocyclic Carbene Complexes Bearing a Functionalized Cp* Ligand and Their High Catalytic Activities in the Oppenauer-Type Oxidation of Alcohol
Authors of publication	Hanasaka, Fumihiro; Fujita, Ken-ichi; Yamaguchi, Ryohei
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	19
Pages of publication	4643
a	15.718 ± 0.002 Å
b	18.68 ± 0.002 Å
c	8.5179 ± 0.0007 Å
α	92.017 ± 0.007°
β	94.372 ± 0.009°
γ	100.092 ± 0.009°
Cell volume	2452.1 ± 0.5 Å³
Cell temperature	296.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.04
Weighted residual factors for all reflections included in the refinement	0.043
Goodness-of-fit parameter for all reflections included in the refinement	0.798
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.	4074224.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074224.cif
48259	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4074224 via cif-deposit CGI script.	4074224.cif