Crystallography Open Database

Information card for entry 4508715

Preview

Coordinates	4508715.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-chloro-3-hydroxypyridine-N-oxide
Chemical name	2-chloro-3-hydroxypyridine-N-oxide
Formula	C5 H4 Cl N O2
Calculated formula	C5 H4 Cl N O2
SMILES	Clc1n(cccc1O)=O
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	11.2712 ± 0.0014 Å
b	12.7754 ± 0.0016 Å
c	3.7794 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	544.21 ± 0.12 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0294
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0607
Weighted residual factors for all reflections included in the refinement	0.0617
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	4508715.cif
96881	2014-01-29	cif/ Adding structures of 4508715 via cif-deposit CGI script.	4508715.cif