Crystallography Open Database

Information card for entry 4509278

Preview

Coordinates	4509278.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-Aminopyridinium 3,5-dihydroxybenzoate
Formula	C12 H12 N2 O4
Calculated formula	C12 H12 N2 O4
SMILES	Oc1cc(O)cc(C(=O)[O-])c1.[nH+]1cc(N)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	9.6416 ± 0.0015 Å
b	10.5167 ± 0.0016 Å
c	11.7845 ± 0.0019 Å
α	90°
β	105.398 ± 0.002°
γ	90°
Cell volume	1152 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0675
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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.	4509278.cif
97202	2014-01-29	cif/ Adding structures of 4509278 via cif-deposit CGI script.	4509278.cif