Crystallography Open Database

Information card for entry 1502742

Preview

Coordinates	1502742.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-chloro-3-hydroxy pyridine
Formula	C5 H4 Cl N O
Calculated formula	C5 H4 Cl N O
Title of publication	Nature of Cl···Cl intermolecular interactions via experimental and theoretical charge density analysis: correlation of polar flattening effects with geometry.
Authors of publication	Hathwar, Venkatesha R.; Guru Row, Tayur N.
Journal of publication	The journal of physical chemistry. A
Year of publication	2010
Journal volume	114
Journal issue	51
Pages of publication	13434 - 13441
a	23.1021 ± 0.0008 Å
b	25.1758 ± 0.0009 Å
c	3.7363 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	2173.08 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0189
Residual factor for significantly intense reflections	0.0152
Weighted residual factors for all reflections included in the refinement	0.0365
RFsqd	0.0189
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation probe	x-ray
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
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.	1502742.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502742.cif
36689	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502742 via cif-deposit CGI script.	1502742.cif