Crystallography Open Database

Information card for entry 1516412

Preview

Coordinates	1516412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H4 Cl N O3
Calculated formula	C6 H4 Cl N O3
SMILES	Clc1cc(C(=O)O)c[nH]c1=O
Title of publication	Energetics and structure of hydroxynicotinic acids. Crystal structures of 2-, 4-, 6-hydroxynicotinic and 5-chloro-6-hydroxynicotinic acids.
Authors of publication	Santos, Rui C.; Figueira, Rita M. B. B. M.; Piedade, M Fátima M; Diogo, Hermínio P; Minas da Piedade, Manuel E.
Journal of publication	The journal of physical chemistry. B
Year of publication	2009
Journal volume	113
Journal issue	43
Pages of publication	14291 - 14309
a	5.469 ± 0.002 Å
b	10.529 ± 0.004 Å
c	11.795 ± 0.004 Å
α	90°
β	97.72 ± 0.02°
γ	90°
Cell volume	673 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0435
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516412.cif
114844	2014-05-29	cif/ Adding structures of 1516412 via cif-deposit CGI script.	1516412.cif