Crystallography Open Database

Information card for entry 7215669

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Structure parameters

Chemical name	pyridinium-4-carboxamide 2,4,6-trihydroxybenzoate
Formula	C13 H12 N2 O6
Calculated formula	C13 H12 N2 O6
SMILES	O=C(c1cc[nH+]cc1)N.O=C(c1c(cc(cc1O)O)O)[O-]
Title of publication	Proton location in acid⋯pyridine hydrogen bonds of multi-component crystals
Authors of publication	Seaton, Colin C.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	26
Pages of publication	5878
a	12.8093 ± 0.0014 Å
b	13.1563 ± 0.0012 Å
c	7.4708 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1259 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0588
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0453
Weighted residual factors for all reflections included in the refinement	0.0482
Goodness-of-fit parameter for all reflections included in the refinement	0.825
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7215669.cif
180487	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/56.	7215669.cif
119398	2014-07-07	cif/ Updating files of 7215667, 7215668, 7215669 Original log message: Adding full bibliography for 7215667--7215669.cif.	7215669.cif
112658	2014-05-03	cif/ Adding structures of 7215667, 7215668, 7215669 via cif-deposit CGI script.	7215669.cif