Crystallography Open Database

Information card for entry 2241047

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Structure parameters

Chemical name	Chlorido(2-{[2-(phenylcarbamothioyl)hydrazin-1-ylidene](pyridin-2-yl)methyl}pyridin-1-ium)gold(I) chloride sesquihydrate
Formula	C18 H19 Au Cl2 N5 O1.5 S
Calculated formula	C18 H19 Au Cl2 N5 O1.5 S
SMILES	[Au]([S]=C(Nc1ccccc1)NN=C(c1cccc[nH+]1)c1ncccc1)Cl.[Cl-].O.O
Title of publication	Crystal structure of chlorido(2-{[2-(phenylcarbamothioyl)hydrazin-1-ylidene](pyridin-2-yl)methyl}pyridin-1-ium)gold(I) chloride sesquihydrate
Authors of publication	Gatto, Claudia C.; Lima, Iariane J.
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	9
Pages of publication	1070 - 1072
a	31.0939 ± 0.0007 Å
b	12.2704 ± 0.0003 Å
c	11.8851 ± 0.0003 Å
α	90°
β	110.174 ± 0.001°
γ	90°
Cell volume	4256.38 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0528
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.0718
Goodness-of-fit parameter for all reflections included in the refinement	0.974
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181911 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10.	2241047.cif 2241047.hkl
153697	2015-08-27	cif/ hkl/ Adding structures of 2241047 via cif-deposit CGI script.	2241047.cif 2241047.hkl