Crystallography Open Database

Information card for entry 4509276

Preview

Coordinates	4509276.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-Aminopyridinium 3,5-dimethyl-4-hydroxybenzoate hydrate
Formula	C14 H18 N2 O4
Calculated formula	C14 H18 N2 O4
SMILES	Oc1c(cc(cc1C)C(=O)[O-])C.O.Nc1cc[nH+]cc1
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	8.772 ± 0.0009 Å
b	12.1664 ± 0.0012 Å
c	14.0288 ± 0.0014 Å
α	90°
β	104.823 ± 0.002°
γ	90°
Cell volume	1447.4 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
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	0.0748
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1195
Weighted residual factors for all reflections included in the refinement	0.1358
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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.	4509276.cif
97200	2014-01-29	cif/ Adding structures of 4509276 via cif-deposit CGI script.	4509276.cif