Crystallography Open Database

Information card for entry 4519185

4519184 << 4519185 >> 4519186

Preview

Coordinates	4519185.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H24 F6 N O4 P S2
Calculated formula	C24 H24 F6 N O4 P S2
SMILES	S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)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	16.2282 ± 0.0005 Å
b	19.4802 ± 0.0005 Å
c	8.9123 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2817.43 ± 0.15 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0986
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1266
Weighted residual factors for all reflections included in the refinement	0.1537
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
271051 (current)	2021-12-03	cif/ Adding structures of 4519185 via cif-deposit CGI script.	4519185.cif