Crystallography Open Database

Information card for entry 4508607

Preview

Coordinates	4508607.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H21 Au Cl3 N3 O4 S2
Calculated formula	C14 H21 Au Cl3 N3 O4 S2
SMILES	C1(N(C=CN1Cc1cccc[nH+]1)CCCS(=O)(=O)[O-])=[Au](Cl)(Cl)Cl.CS(C)=O
Title of publication	Water-Soluble Gold(I) and Gold(III) Complexes with SulfonatedN-Heterocyclic Carbene Ligands: Synthesis, Characterization, and Application in the Catalytic Cycloisomerization of γ-Alkynoic Acids into Enol-Lactones
Authors of publication	Tomás-Mendivil, Eder; Toullec, Patrick Y.; Borge, Javier; Conejero, Salvador; Michelet, Véronique; Cadierno, Victorio
Journal of publication	ACS Catalysis
Year of publication	2013
Journal volume	3
Journal issue	12
Pages of publication	3086
a	25.769 ± 0.005 Å
b	11.48 ± 0.005 Å
c	18.59 ± 0.005 Å
α	90 ± 0.005°
β	107.214 ± 0.005°
γ	90 ± 0.005°
Cell volume	5253 ± 3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0908
Residual factor for significantly intense reflections	0.0821
Weighted residual factors for significantly intense reflections	0.2258
Weighted residual factors for all reflections included in the refinement	0.2371
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179622 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/86.	4508607.cif
91670	2013-12-13	cif/ Adding structures of 4508606, 4508607, 4508608, 4508609 via cif-deposit CGI script.	4508607.cif