Crystallography Open Database

Information card for entry 7214134

Preview

Coordinates	7214134.cif
Original paper (by DOI)	HTML

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 transfer and hydrogen bonding in the organic solid state: a combined XRD/XPS/ssNMR study of 17 organic acid-base complexes.
Authors of publication	Stevens, Joanna S.; Byard, Stephen J.; Seaton, Colin C.; Sadiq, Ghazala; Davey, Roger J.; Schroeder, Sven L. M.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2014
Journal volume	16
Journal issue	3
Pages of publication	1150 - 1160
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	0.0658
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.1321
Goodness-of-fit parameter for all reflections included in the refinement	0.991
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
180472 (current)	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 7/21/41.	7214134.cif
105767	2014-03-12	cif/ Adding structures of 7214133, 7214134 via cif-deposit CGI script.	7214134.cif