Crystallography Open Database

Information card for entry 2239055

Preview

Structure parameters

Common name	5-Aminopyrazol-2-ium hydrogen succinate
Chemical name	5-Amino-1<i>H</i>-pyrazol-2-ium 3-carboxypropanoate
Formula	C7 H11 N3 O4
Calculated formula	C7 H11 N3 O4
SMILES	OC(=O)CCC(=O)[O-].Nc1[nH][nH+]cc1
Title of publication	5-Amino-1<i>H</i>-pyrazol-2-ium hydrogen succinate
Authors of publication	Yamuna, Thammarse S.; Kaur, Manpreet; Anderson, Brian J.; Jasinski, Jerry P.; Yathirajan, H. S.
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	2
Pages of publication	o221 - o222
a	18.525 ± 0.003 Å
b	6.7872 ± 0.0009 Å
c	14.564 ± 0.003 Å
α	90°
β	108.9 ± 0.018°
γ	90°
Cell volume	1732.4 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1043
Residual factor for significantly intense reflections	0.0706
Weighted residual factors for significantly intense reflections	0.1775
Weighted residual factors for all reflections included in the refinement	0.2119
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Version history is temporarily not available due to server issues.