Crystallography Open Database

Information card for entry 1516413

Preview

Coordinates	1516413.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H5 N O3
Calculated formula	C6 H5 N O3
SMILES	O=C(O)c1ccc[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	3.797 ± 0.001 Å
b	7.354 ± 0.002 Å
c	20.905 ± 0.004 Å
α	90°
β	90.007 ± 0.011°
γ	90°
Cell volume	583.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0581
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1285
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	1516413.cif
114845	2014-05-29	cif/ Adding structures of 1516413 via cif-deposit CGI script.	1516413.cif