Crystallography Open Database

Information card for entry 4509270

Preview

Coordinates	4509270.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-Aminopyridinium 3-chloro-4-hydroxybenzoate hydrate
Formula	C12 H15 Cl N2 O5
Calculated formula	C12 H15 Cl N2 O5
SMILES	Clc1cc(C(=O)[O-])ccc1O.Nc1cc[nH+]cc1.O.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	7.9596 ± 0.001 Å
b	9.2141 ± 0.0012 Å
c	10.1006 ± 0.0013 Å
α	83.02 ± 0.002°
β	78.551 ± 0.002°
γ	88.151 ± 0.001°
Cell volume	720.64 ± 0.16 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1373
Residual factor for significantly intense reflections	0.09
Weighted residual factors for significantly intense reflections	0.1873
Weighted residual factors for all reflections included in the refinement	0.2083
Goodness-of-fit parameter for all reflections included in the refinement	1.183
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.	4509270.cif
97194	2014-01-29	cif/ Adding structures of 4509270 via cif-deposit CGI script.	4509270.cif