Crystallography Open Database

Information card for entry 4509274

Preview

Coordinates	4509274.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-Aminopyridinium 3,5-dihydroxybenzoate (3,5-dihydroxybenzoic acid)
Formula	C19 H18 N2 O8
Calculated formula	C19 H18 N2 O8
SMILES	[O-]C(=O)c1cc(O)cc(O)c1.OC(=O)c1cc(O)cc(O)c1.Nc1c[nH+]ccc1
Title of publication	Synthon Competition and Cooperation in Molecular Salts of Hydroxybenzoic Acids and Aminopyridines
Authors of publication	Sarma, Bipul; Nath, Naba K.; Bhogala, Balakrishna R.; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	3
Pages of publication	1546
a	21.8769 ± 0.0011 Å
b	11.7814 ± 0.0006 Å
c	14.6796 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3783.5 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.1082
Residual factor for significantly intense reflections	0.0864
Weighted residual factors for significantly intense reflections	0.1596
Weighted residual factors for all reflections included in the refinement	0.1691
Goodness-of-fit parameter for all reflections included in the refinement	1.211
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
179628 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/92.	4509274.cif
97198	2014-01-29	cif/ Adding structures of 4509274 via cif-deposit CGI script.	4509274.cif