Crystallography Open Database

Information card for entry 1513078

Preview

Coordinates	1513078.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H22 F6 N Na O9 S2
Calculated formula	C12 H22 F6 N Na O9 S2
SMILES	S(=O)([O-])(=NS(=O)(=O)C(F)(F)F)C(F)(F)F.[Na]1234[O](C)CC[O]1CC[O]2CC[O]3CC[O]4C
Title of publication	Phase diagrams and solvate structures of binary mixtures of glymes and na salts.
Authors of publication	Mandai, Toshihiko; Nozawa, Risa; Tsuzuki, Seiji; Yoshida, Kazuki; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi
Journal of publication	The journal of physical chemistry. B
Year of publication	2013
Journal volume	117
Journal issue	48
Pages of publication	15072 - 15085
a	8.221 ± 0.003 Å
b	9.012 ± 0.003 Å
c	15.966 ± 0.005 Å
α	80.724 ± 0.01°
β	88.677 ± 0.01°
γ	68.189 ± 0.009°
Cell volume	1083 ± 0.6 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 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	0.0524
Weighted residual factors for all reflections included in the refinement	0.1503
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513078.cif
91676	2013-12-13	cif/ Adding structures of 1513078, 1513079, 1513080, 1513081, 1513082 via cif-deposit CGI script.	1513078.cif