Crystallography Open Database

Information card for entry 2022713

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Preview

Coordinates	2022713.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-(4-Methoxyphenyl)piperazin-1-ium 2,2,2-trifluoroacetate
Formula	C13 H17 F3 N2 O3
Calculated formula	C13 H17 F3 N2 O3
Title of publication	Syntheses and crystal structures of four 4-(4-meth-oxy-phen-yl)piperazin-1-ium salts: tri-fluoro-acetate, 2,3,4,5,6-penta-fluoro-benzoate, 4-iodo-benzoate, and a polymorph with 4-methyl-benzoate.
Authors of publication	Vinaya, ?; Basavaraju, Yeriyur B.; Yathirajan, Hemmige S.; Parkin, Sean
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2023
Journal volume	79
Journal issue	Pt 4
Pages of publication	380 - 385
a	16.2967 ± 0.0009 Å
b	6.0887 ± 0.0002 Å
c	28.4139 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2819.4 ± 0.2 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0403
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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