Crystallography Open Database

Information card for entry 2244168

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2244168.hkl
Original paper (by DOI)	HTML

Structure parameters

Common name	4-Phenylpiperazin-1-ium 3,5-dinitrobenzoate
Chemical name	4-Phenylpiperazin-1-ium 2-hydroxy-4,6-dinitrophenolate
Formula	C17 H18 N4 O6
Calculated formula	C17 H18 N4 O6
SMILES	c1(ccccc1)N1CC[NH2+]CC1.c1(cc(cc(c1)N(=O)=O)N(=O)=O)C(=O)[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	5.707 ± 0.002 Å
b	12.505 ± 0.003 Å
c	13.116 ± 0.003 Å
α	97.41 ± 0.02°
β	93.28 ± 0.02°
γ	102.82 ± 0.02°
Cell volume	901.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.3097
Residual factor for significantly intense reflections	0.1472
Weighted residual factors for significantly intense reflections	0.246
Weighted residual factors for all reflections included in the refinement	0.2967
Goodness-of-fit parameter for all reflections included in the refinement	1.129
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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