Crystallography Open Database

Information card for entry 4509272

Preview

Coordinates	4509272.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-Aminopyridinium 3-flouro-4-hydroxybenzoate hydrate
Formula	C12 H13 F N2 O4
Calculated formula	C12 H13 F N2 O4
SMILES	Fc1cc(C(=O)[O-])ccc1O.c1(cc[nH+]cc1)N.O
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	7.1711 ± 0.0007 Å
b	12.8232 ± 0.0013 Å
c	13.2749 ± 0.0014 Å
α	90°
β	95.314 ± 0.002°
γ	90°
Cell volume	1215.5 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0701
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1362
Weighted residual factors for all reflections included in the refinement	0.1426
Goodness-of-fit parameter for all reflections included in the refinement	1.148
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.	4509272.cif
97196	2014-01-29	cif/ Adding structures of 4509272 via cif-deposit CGI script.	4509272.cif