Crystallography Open Database

Information card for entry 4003835

Preview

Coordinates	4003835.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7.25 H11.5 Cl0.5 F3 K N O3 S
Calculated formula	C7.25 H11.5 Cl0.5 F3 K N O3 S
Title of publication	Designing Potassium Battery Salts through a Solvent-in-Anion Concept for Concentrated Electrolytes and Mimicking Solvation Structures
Authors of publication	Schkeryantz, Luke A.; Zheng, Jingfeng; McCulloch, William D.; Qin, Lei; Zhang, Songwei; Moore, Curtis E.; Wu, Yiying
Journal of publication	Chemistry of Materials
Year of publication	2020
Journal volume	32
Journal issue	24
Pages of publication	10423 - 10434
a	18.2533 ± 0.0014 Å
b	32.815 ± 0.003 Å
c	32.965 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	19745 ± 3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
Space group number	70
Hermann-Mauguin space group symbol	F d d d :2
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.0639
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
260418 (current)	2021-01-04	cif/ Updating files of 4003834, 4003835, 4003836, 4003837, 4003838 Original log message: Adding full bibliography for 4003834--4003838.cif.	4003835.cif
259495	2020-12-04	cif/ Adding structures of 4003835 via cif-deposit CGI script.	4003835.cif