Crystallography Open Database

Information card for entry 4081021

Preview

Coordinates	4081021.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	IPrAuCl3
Formula	C27 H36 Au Cl3 N2
Calculated formula	C27 H36 Au Cl3 N2
SMILES	[Au](Cl)(Cl)(Cl)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(C(C)C)cccc1C(C)C
Title of publication	Synthesis, Characterization, and Catalytic Activity of Cationic NHC Gold(III) Pyridine Complexes
Authors of publication	Orbisaglia, Serena; Jacques, Béatrice; Braunstein, Pierre; Hueber, Damien; Pale, Patrick; Blanc, Aurélien; de Frémont, Pierre
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	15
Pages of publication	4153
a	18.828 ± 0.0003 Å
b	12.592 ± 0.0002 Å
c	24.225 ± 0.0004 Å
α	90°
β	92.759 ± 0.001°
γ	90°
Cell volume	5736.66 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0583
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0659
Weighted residual factors for all reflections included in the refinement	0.0726
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
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
178699 (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 4/08/10.	4081021.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4081021.cif
87970	2013-08-27	cif/ Adding structures of 4081014, 4081015, 4081016, 4081017, 4081018, 4081019, 4081020, 4081021 via cif-deposit CGI script.	4081021.cif