Crystallography Open Database

Information card for entry 1516411

Preview

Coordinates	1516411.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H5 N O3
Calculated formula	C6 H5 N O3
SMILES	c1c(ccc(=O)[nH]1)C(=O)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	6.976 ± 0.002 Å
b	11.231 ± 0.005 Å
c	16.29 ± 0.006 Å
α	82.55 ± 0.02°
β	78.279 ± 0.017°
γ	75.166 ± 0.015°
Cell volume	1203.9 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.097
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for significantly intense reflections	0.1662
Weighted residual factors for all reflections included in the refinement	0.1904
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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.	1516411.cif
114843	2014-05-29	cif/ Adding structures of 1516411 via cif-deposit CGI script.	1516411.cif