Crystallography Open Database

Information card for entry 4081421

Preview

Coordinates	4081421.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H36 Au F5 N2
Calculated formula	C33 H36 Au F5 N2
SMILES	[Au](=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)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	10.8899 ± 0.0016 Å
b	20.677 ± 0.003 Å
c	14.218 ± 0.002 Å
α	90°
β	99.47 ± 0.002°
γ	90°
Cell volume	3157.8 ± 0.8 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
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	0.0378
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0569
Weighted residual factors for all reflections included in the refinement	0.0596
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	4081421.cif
89230	2013-10-09	cif/ Adding structures of 4081421, 4081422 via cif-deposit CGI script.	4081421.cif