Crystallography Open Database

Information card for entry 4119955

4119954 << 4119955 >> 4119956

Preview

Coordinates	4119955.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H25 F3 N O4 Rh S
Calculated formula	C22 H25 F3 N O4 Rh S
SMILES	[Rh]12345([OH2])([n]6ccccc6c6ccccc16)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	An Efficient Rh/O2 Catalytic System for Oxidative C-H Activation/Annulation: Evidence for Rh(I) to Rh(III) Oxidation by Molecular Oxygen
Authors of publication	Guoying Zhang; Lei Yang; Yanyu Wang; Yinjun Xie; Hanmin Huang
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	8850 - 8853
a	16.1337 ± 0.0009 Å
b	12.6977 ± 0.0007 Å
c	11.6815 ± 0.0007 Å
α	90°
β	107.018 ± 0.007°
γ	90°
Cell volume	2288.3 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.104
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1394
Weighted residual factors for all reflections included in the refinement	0.1702
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
178970 (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 4/11/99.	4119955.cif
104635	2014-03-11	cif/ Adding structures of 4119955 via cif-deposit CGI script.	4119955.cif