Crystallography Open Database

Information card for entry 4500469

Preview

Coordinates	4500469.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H6 N O3.5
Calculated formula	C6 H6 N O3.5
SMILES	O.C1(=CNC=CC1=O)C(=O)O
Title of publication	A Robust yet Metastable New Hemihydrate of 4-Hydroxynicotinic Acid
Authors of publication	Matias, Elisa P.; Bernardes, Carlos E. S.; Piedade, M. Fátima M.; Minas da Piedade, Manuel E.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	7
Pages of publication	2803
a	7.227 ± 0.003 Å
b	23.701 ± 0.011 Å
c	3.6999 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	633.7 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0718
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1077
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4500469.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500469.cif
34505	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500469 via cif-deposit CGI script.	4500469.cif