Crystallography Open Database

Information card for entry 4508606

Preview

Coordinates	4508606.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H21 Au Cl N3 O5 S
Calculated formula	C13 H21 Au Cl N3 O5 S
SMILES	[Au](Cl)=C1N(CCCS(=O)(=O)[O-])C=CN1CCc1[nH+]cccc1.O.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	28.7265 ± 0.001 Å
b	8.8069 ± 0.0003 Å
c	14.8574 ± 0.0006 Å
α	90°
β	95.337 ± 0.004°
γ	90°
Cell volume	3742.5 ± 0.2 Å³
Cell temperature	115 ± 50 K
Ambient diffraction temperature	115 ± 50 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	0.0352
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0704
Weighted residual factors for all reflections included in the refinement	0.0745
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	1.54184 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.	4508606.cif
91670	2013-12-13	cif/ Adding structures of 4508606, 4508607, 4508608, 4508609 via cif-deposit CGI script.	4508606.cif