Crystallography Open Database

Information card for entry 4519186

4519185 << 4519186 >> 4519187

Preview

Coordinates	4519186.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 F2 N O4 P S2
Calculated formula	C22 H24 F2 N O4 P S2
SMILES	S(=O)([O-])(F)=NS(=O)(=O)F.[P+](CCCC)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Developing Structural First Principles for Alkylated Triphenylphosphonium-Based Ionic Liquids
Authors of publication	O’Rourke, Brianna; Lauderback, Clare; Teodoro, Lara I.; Grimm, Morgan; Zeller, Matthias; Mirjafari, Arsalan; Guillet, Gary L.; Hillesheim, Patrick C.
Journal of publication	ACS Omega
Year of publication	2021
Journal volume	6
Journal issue	47
Pages of publication	32285 - 32296
a	14.7187 ± 0.0006 Å
b	17.5538 ± 0.0007 Å
c	18.1439 ± 0.0007 Å
α	90°
β	93.788 ± 0.002°
γ	90°
Cell volume	4677.6 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0599
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.0875
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
271052 (current)	2021-12-03	cif/ Adding structures of 4519186 via cif-deposit CGI script.	4519186.cif