Crystallography Open Database

Information card for entry 4112503

Preview

Coordinates	4112503.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H40 Cl N4 Rh
Calculated formula	C22 H40 Cl N4 Rh
SMILES	[RhH]1(Cl)(=C2N(C=CN2C(C)(C)C)C(C1)(C)C)=C1N(C=CN1C(C)(C)C)C(C)(C)C
Title of publication	Double C-H Activation in a Rh-NHC Complex Leading to the Isolation of a 14-Electron Rh(III) Complex
Authors of publication	Reto Dorta; Edwin D. Stevens; Steven P. Nolan
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	5054 - 5055
a	9.4003 ± 0.0006 Å
b	11.846 ± 0.0008 Å
c	12.6971 ± 0.0008 Å
α	65.253 ± 0.001°
β	77.404 ± 0.001°
γ	73.078 ± 0.001°
Cell volume	1220.9 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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 all reflections	0.0453
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
178896 (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 4/11/25.	4112503.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112503.cif
64895	2012-08-30	cif/ Adding structures of 4112503 via cif-deposit CGI script.	4112503.cif