Crystallography Open Database

Information card for entry 4117354

Preview

Coordinates	4117354.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	complex 5
Formula	C32 H32 F6 N2 Rh Sb
Calculated formula	C32 H32 F6 N2 Rh Sb
SMILES	[Rh]12345([n]6c(cccc6)c6ccccc6)([n]6c(cccc6)c6ccccc16)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[Sb](F)(F)([F-])(F)(F)F
Title of publication	Mechanism of the Rhodium(III)-Catalyzed Arylation of Imines via C-H Bond Functionalization: Inhibition by Substrate
Authors of publication	Michael E. Tauchert; Christopher D. Incarvito; Arnold L. Rheingold; Robert G. Bergman; Jonathan A. Ellman
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	1482 - 1485
a	13.046 ± 0.003 Å
b	13.991 ± 0.003 Å
c	16.446 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3001.8 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0215
Residual factor for significantly intense reflections	0.0198
Weighted residual factors for significantly intense reflections	0.0453
Weighted residual factors for all reflections included in the refinement	0.0468
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
178944 (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 4/11/73.	4117354.cif
74430	2013-02-27	cif/ Adding structures of 4117354 via cif-deposit CGI script.	4117354.cif