Crystallography Open Database

Information card for entry 4519187

4519186 << 4519187 >> 4519188

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Coordinates	4519187.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H24 F6 N O4 P S2
Calculated formula	C25 H24 F6 N O4 P S2
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	17.6631 ± 0.0004 Å
b	15.9667 ± 0.0004 Å
c	19.1524 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	5401.4 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 K
Number of distinct elements	7
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0428
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.1071
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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