Crystallography Open Database

Information card for entry 2234512

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Structure parameters

Chemical name	2-Amino-3-carboxypyridinium chloride hemihydrate
Formula	C6 H8 Cl N2 O2.5
Calculated formula	C6 H8 Cl N2 O2.5
SMILES	Nc1[nH+]cccc1C(=O)O.O.[Cl-]
Title of publication	2-Amino-3-carboxypyridinium chloride hemihydrate
Authors of publication	Bouchene, Rafika; Bouacida, Sofiane; Berrah, Fadila; Daran, Jean-Claude
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	5
Pages of publication	o1493 - o1494
a	7.8949 ± 0.0004 Å
b	9.1639 ± 0.0005 Å
c	11.0285 ± 0.0006 Å
α	81.392 ± 0.004°
β	81.276 ± 0.003°
γ	81.682 ± 0.004°
Cell volume	773.68 ± 0.07 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0427
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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