Crystallography Open Database

Information card for entry 4508711

Preview

Coordinates	4508711.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-chloro-3-pyridinol
Chemical name	2-chloro-3-pyridinol
Formula	C5 H4 Cl N O
Calculated formula	C5 H4 Cl N O
SMILES	Clc1ncccc1O
Title of publication	Using Halogen···Halogen Interactions to Direct Noncentrosymmetric Crystal Packing in Dipolar Organic Molecules
Authors of publication	Saha, Binoy K.; Nangia, Ashwini; Nicoud, Jean-François
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	6
Pages of publication	1278
a	23.069 ± 0.004 Å
b	25.231 ± 0.004 Å
c	3.8429 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2236.8 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0308
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.0764
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
179623 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/87.	4508711.cif
132619	2015-03-02	cif/ (antanas@koala.ibt.lt) Fixing various typos in '_symmetry_space_group_name_Hall' tag for 18 CIFs in range 4.	4508711.cif
96877	2014-01-29	cif/ Adding structures of 4508711 via cif-deposit CGI script.	4508711.cif