Crystallography Open Database

Information card for entry 7219026

7219025 << 7219026 >> 7219027

Preview

Coordinates	7219026.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H26 F3 K O9 S
Calculated formula	C13 H26 F3 K O9 S
SMILES	[K]123456(OS(=[O]6)(=O)C(F)(F)F)[O](C)CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5C
Title of publication	Pentaglyme-K salt binary mixtures: phase behavior, solvate structures, and physicochemical properties.
Authors of publication	Mandai, Toshihiko; Tsuzuki, Seiji; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2015
Journal volume	17
Journal issue	4
Pages of publication	2838 - 2849
a	16.209 ± 0.003 Å
b	15.443 ± 0.003 Å
c	16.537 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4139.5 ± 1.3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for all reflections included in the refinement	0.1354
Goodness-of-fit parameter for all reflections included in the refinement	1.149
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
180521 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/90.	7219026.cif
131132	2015-02-04	cif/ Updating files of 7219026, 7219027, 7219028, 7219029 Original log message: Adding full bibliography for 7219026--7219029.cif.	7219026.cif
128173	2014-12-06	cif/ Adding structures of 7219026, 7219027, 7219028, 7219029 via cif-deposit CGI script.	7219026.cif