Crystallography Open Database

Information card for entry 4111514

Preview

Coordinates	4111514.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H50 Cl Ir N4 O
Calculated formula	C35 H50 Cl Ir N4 O
SMILES	[Ir]12(Cl)(=C3N(C=CN3C(C)(C)C)C(C1)(C)C)(=C1N(C=CN1C(C)(C)C)C(C2)(C)C)C#[O].c1ccccc1.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	13.9687 ± 0.0007 Å
b	16.8897 ± 0.0008 Å
c	15.5745 ± 0.0008 Å
α	90°
β	108.734 ± 0.001°
γ	90°
Cell volume	3479.8 ± 0.3 Å³
Cell temperature	396 ± 2 K
Ambient diffraction temperature	396 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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.	4111514.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111514.cif
63114	2012-07-18	cif/ Adding structures of 4111514 via cif-deposit CGI script.	4111514.cif