Crystallography Open Database

Information card for entry 7229494

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Structure parameters

Formula	C16 H36 Co F12 N2 O14 S10
Calculated formula	C16 H36 Co F12 N2 O14 S10
SMILES	CS(C)=[O][Co]([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	8.351 ± 0.0016 Å
b	11.615 ± 0.002 Å
c	12.237 ± 0.003 Å
α	111.339 ± 0.002°
β	98.4886 ± 0.0016°
γ	100.274 ± 0.002°
Cell volume	1058.2 ± 0.4 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 all reflections	0.0256
Residual factor for significantly intense reflections	0.0228
Weighted residual factors for significantly intense reflections	0.0672
Weighted residual factors for all reflections included in the refinement	0.0681
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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.	7229494.cif
202593	2017-11-04	cif/ Adding structures of 7229492, 7229493, 7229494 via cif-deposit CGI script.	7229494.cif