Crystallography Open Database

Information card for entry 4111511

Preview

Coordinates	4111511.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H38 Cl Ir N4
Calculated formula	C28 H44 Cl Ir N4
SMILES	[Ir]12(Cl)(=C3N(C=CN3C(C)(C)C)C(C1)(C)C)=C1N(C=CN1C(C)(C)C)C(C2)(C)C.c1ccccc1
Title of publication	Interaction of a Bulky N-Heterocyclic Carbene Ligand with Rh(I) and Ir(I). Double C-H Activation and Isolation of Bare 14-Electron Rh(III) and Ir(III) Complexes
Authors of publication	Natalie M. Scott; Reto Dorta; Edwin D. Stevens; Andrea Correa; Luigi Cavallo; Steven P. Nolan
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	3516 - 3526
a	17.8355 ± 0.0009 Å
b	16.9486 ± 0.0009 Å
c	19.1715 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	5795.3 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0789
Residual factor for significantly intense reflections	0.0707
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1247
Goodness-of-fit parameter for all reflections included in the refinement	1.24
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
178886 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/15.	4111511.cif
178089	2016-03-10	cif/4 Fixing Z values and formulae	4111511.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111511.cif
63111	2012-07-18	cif/ Adding structures of 4111511 via cif-deposit CGI script.	4111511.cif