Crystallography Open Database

Information card for entry 2244170

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2244170.hkl
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-Phenylpiperazin-1-ium benzoate monohydrate
Formula	C17 H22 N2 O3
Calculated formula	C17 H22 N2 O3
SMILES	N1(c2ccccc2)CC[NH2+]CC1.[O-]C(=O)c1ccccc1.O
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	6.202 ± 0.002 Å
b	34.573 ± 0.009 Å
c	7.596 ± 0.002 Å
α	90°
β	93.83 ± 0.02°
γ	90°
Cell volume	1625.1 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1824
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.1437
Goodness-of-fit parameter for all reflections included in the refinement	0.947
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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