Crystallography Open Database

Information card for entry 4003836

Preview

Coordinates	4003836.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H9 F3 K N O3 S
Calculated formula	C5 H9 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	10.2695 ± 0.0006 Å
b	10.8187 ± 0.0006 Å
c	14.2434 ± 0.0009 Å
α	87.874 ± 0.002°
β	74.624 ± 0.002°
γ	86.247 ± 0.002°
Cell volume	1522.24 ± 0.16 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0277
Residual factor for significantly intense reflections	0.0218
Weighted residual factors for significantly intense reflections	0.0508
Weighted residual factors for all reflections included in the refinement	0.0542
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4003836.cif
259496	2020-12-04	cif/ Adding structures of 4003836 via cif-deposit CGI script.	4003836.cif