Crystallography Open Database

Information card for entry 4508718

Preview

Coordinates	4508718.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3-amino-2-bromopyridine
Chemical name	3-amino-2-bromopyridine
Formula	C5 H5 Br N2
Calculated formula	C5 H5 Br N2
SMILES	Brc1ncccc1N
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	7.9689 ± 0.0005 Å
b	13.1908 ± 0.0008 Å
c	11.6096 ± 0.0007 Å
α	90°
β	104.686 ± 0.001°
γ	90°
Cell volume	1180.49 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0254
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0584
Weighted residual factors for all reflections included in the refinement	0.0588
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	4508718.cif
96884	2014-01-29	cif/ Adding structures of 4508718 via cif-deposit CGI script.	4508718.cif