Crystallography Open Database

Information card for entry 4508709

Preview

Coordinates	4508709.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3-amino-2-chloropyridine
Chemical name	3-amino-2-chloropyridine
Formula	C5 H5 Cl N2
Calculated formula	C5 H5 Cl N2
SMILES	Clc1ncccc1N
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	6.446 ± 0.005 Å
b	8.022 ± 0.006 Å
c	11.991 ± 0.008 Å
α	90°
β	104.51 ± 0.011°
γ	90°
Cell volume	600.3 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0571
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1117
Weighted residual factors for all reflections included in the refinement	0.1222
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	4508709.cif
96875	2014-01-29	cif/ Adding structures of 4508709 via cif-deposit CGI script.	4508709.cif