Crystallography Open Database

Information card for entry 4081422

Preview

Coordinates	4081422.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H36 Au Cl2 F5 N2
Calculated formula	C33 H36 Au Cl2 F5 N2
SMILES	[Au](Cl)(=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C)(Cl)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Thermal versus Photochemical Reductive Elimination of Aryl Chlorides from NHC‒Gold Complexes
Authors of publication	Ghidiu, Michael J.; Pistner, Allen J.; Yap, Glenn P. A.; Lutterman, Daniel A.; Rosenthal, Joel
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	18
Pages of publication	5026
a	31.02 ± 0.02 Å
b	15.281 ± 0.01 Å
c	16.849 ± 0.011 Å
α	90°
β	91.92 ± 0.013°
γ	90°
Cell volume	7982 ± 9 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1034
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1308
Weighted residual factors for all reflections included in the refinement	0.1565
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
178703 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/14.	4081422.cif
89230	2013-10-09	cif/ Adding structures of 4081421, 4081422 via cif-deposit CGI script.	4081422.cif