Crystallography Open Database

Information card for entry 4079851

Preview

Coordinates	4079851.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 Au Cl3 N2
Calculated formula	C13 H16 Au Cl3 N2
SMILES	[Au](=C1N(C=CN1C(C)C)c1ccccc1)Cl.C(Cl)Cl
Title of publication	Abnormal N-Heterocyclic Carbene Gold(I) Complexes: Synthesis, Structure, and Catalysis in Hydration of Alkynes
Authors of publication	Xu, Xiangya; Kim, Seung Hyo; Zhang, Xi; Das, Atanu Kumar; Hirao, Hajime; Hong, Soon Hyeok
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	1
Pages of publication	164
a	8.0203 ± 0.0004 Å
b	9.4539 ± 0.0005 Å
c	10.6332 ± 0.0007 Å
α	105.11 ± 0.003°
β	100.168 ± 0.004°
γ	92.556 ± 0.003°
Cell volume	762.65 ± 0.08 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0554
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.119
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
178687 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/98.	4079851.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079851.cif
74083	2013-02-21	cif/ Adding structures of 4079849, 4079850, 4079851, 4079852, 4079853 via cif-deposit CGI script.	4079851.cif