Crystallography Open Database

Information card for entry 1545620

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Structure parameters

Chemical name	2-Amino-3-methylpyridinium 2-carboxybenzoate
Formula	C14 H14 N2 O4
Calculated formula	C14 H14 N2 O4
SMILES	c1(c(ccc[nH+]1)C)N.c1c(c(ccc1)C(=O)O)C(=O)[O-]
Title of publication	2-Amino-3-methylpyridinium hydrogen phthalate
Authors of publication	Sivakumar, P.; Anzline, C.; Sudhahar, S.; Israel, S.; Chakkaravarthi, G.
Journal of publication	IUCrData
Year of publication	2017
Journal volume	2
Journal issue	3
Pages of publication	x170422
a	7.1675 ± 0.0004 Å
b	8.8143 ± 0.0006 Å
c	10.6613 ± 0.0007 Å
α	91.968 ± 0.004°
β	96.362 ± 0.003°
γ	94.745 ± 0.003°
Cell volume	666.46 ± 0.07 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.1254
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.142
Weighted residual factors for all reflections included in the refinement	0.1891
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
194414 (current)	2017-03-22	cif/ hkl/ Adding structures of 1545620 via cif-deposit CGI script.	1545620.cif 1545620.hkl