Crystallography Open Database

Information card for entry 1547206

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Structure parameters

Chemical name	Bis[tris(2-hydroxyethyl)amine]-nickel(II)- bis-[(4-chlorophenylsulfanyl)acetate]
Formula	C28 H42 Cl2 N2 Ni O10 S2
Calculated formula	C28 H42 Cl2 N2 Ni O10 S2
SMILES	[Ni]1234([OH]CC[N]3(CC[OH]1)CCO)[OH]CC[N]4(CC[OH]2)CCO.Clc1ccc(SCC(=O)[O-])cc1.Clc1ccc(SCC(=O)[O-])cc1
Title of publication	Reaction of pharmacological active tris-(2-hydroxyethyl)ammonium 4-chlorophenylsulfanylacetate with ZnCl2 or NiCl2: First conversion of a protic ionic liquid into metallated ionic liquid
Authors of publication	Adamovich, S. N.; Mirskova, A. N.; Mirskov, R. G.; Schilde, Uwe
Journal of publication	Chemistry Central Journal
Year of publication	2013
Journal volume	7
Pages of publication	34
a	8.002 ± 0.0008 Å
b	9.498 ± 0.001 Å
c	11.6401 ± 0.0012 Å
α	81.034 ± 0.008°
β	77.83 ± 0.008°
γ	73.12 ± 0.008°
Cell volume	823.29 ± 0.15 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0445
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0575
Weighted residual factors for all reflections included in the refinement	0.0603
Goodness-of-fit parameter for all reflections included in the refinement	0.964
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547206.cif
200971	2017-09-18	cif/ Adding structures of 1547206 via cif-deposit CGI script.	1547206.cif