Crystallography Open Database

Information card for entry 2244169

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2244169.hkl
Original paper (by DOI)	HTML

Structure parameters

Common name	4-Phenylpiperazin-1-ium picrate
Chemical name	4-Phenylpiperazin-1-ium 2,4,6-trinitrophenolate
Formula	C16 H17 N5 O7
Calculated formula	C16 H17 N5 O7
SMILES	c1(ccccc1)N1CC[NH2+]CC1.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=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	8.517 ± 0.001 Å
b	6.825 ± 0.001 Å
c	30.265 ± 0.004 Å
α	90°
β	95.33 ± 0.01°
γ	90°
Cell volume	1751.7 ± 0.4 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	0.1146
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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