Crystallography Open Database

Information card for entry 2233476

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Structure parameters

Chemical name	2-[(2-Hydroxyethyl)azaniumyl]ethanaminium oxalate monohydrate
Formula	C6 H16 N2 O6
Calculated formula	C6 H16 N2 O6
SMILES	C(C[NH2+]CC[NH3+])O.C(=O)(C(=O)[O-])[O-].O
Title of publication	2-[(2-Hydroxyethyl)azaniumyl]ethanaminium oxalate monohydrate
Authors of publication	Jin, Yu
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	2
Pages of publication	o337
a	5.7311 ± 0.0011 Å
b	13.136 ± 0.003 Å
c	6.7373 ± 0.0013 Å
α	90°
β	102.52 ± 0.03°
γ	90°
Cell volume	495.15 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0507
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0861
Goodness-of-fit parameter for all reflections included in the refinement	0.965
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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