Crystallography Open Database

Information card for entry 7229492

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Structure parameters

Formula	C16 H36 F12 N2 Ni O14 S10
Calculated formula	C16 H36 F12 N2 Ni O14 S10
SMILES	CS(C)=[O][Ni]([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)[O]=S(C)C.C(F)(F)(S(=O)(=O)N=S([O-])(=O)C(F)(F)F)F.C(F)(F)(F)S(=O)(=O)N=S([O-])(=O)C(F)(F)F
Title of publication	Complex Formation of Nickel(II) with Dimethyl Sulfoxide, Methanol, and Acetonitrile in TFSA−–based Ionic Liquid of [C2mim][TFSA]
Authors of publication	Kawazu, Yutaro; Hoke, Hiroshi; Yamada, Yasunori; Umecky, Tatsuya; Ozutsumi , Kazuhiko; Takamuku, Toshiyuki
Journal of publication	Physical Chemistry Chemical Physics
Year of publication	2017
a	8.102 ± 0.002 Å
b	10.826 ± 0.004 Å
c	12.605 ± 0.004 Å
α	108.151 ± 0.005°
β	91.018 ± 0.003°
γ	101.503 ± 0.005°
Cell volume	1025.7 ± 0.6 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 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 significantly intense reflections	0.022
Weighted residual factors for all reflections included in the refinement	0.0629
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7229492.cif
202593	2017-11-04	cif/ Adding structures of 7229492, 7229493, 7229494 via cif-deposit CGI script.	7229492.cif