Crystallography Open Database

Information card for entry 2244171

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2244171.hkl
Original paper (by DOI)	HTML

Structure parameters

Common name	4-Phenylpiperazin-1-ium <i>p</i>-toluenesulfonate
Chemical name	4-Phenylpiperazin-1-ium 4-methylbenzenesulfonate
Formula	C17 H22 N2 O3 S
Calculated formula	C17 H22 N2 O3 S
Title of publication	The structures of eleven (4-phenyl)piperazinium salts containing organic anions
Authors of publication	Archana, Sreeramapura D.; Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Foro, Sabine; Butcher, Ray J.
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	10
Pages of publication	1016 - 1027
a	8.325 ± 0.001 Å
b	10.949 ± 0.002 Å
c	18.418 ± 0.004 Å
α	90°
β	92.67 ± 0.02°
γ	90°
Cell volume	1677 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1952
Residual factor for significantly intense reflections	0.1257
Weighted residual factors for significantly intense reflections	0.2587
Weighted residual factors for all reflections included in the refinement	0.2975
Goodness-of-fit parameter for all reflections included in the refinement	1.124
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

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