Crystallography Open Database

Information card for entry 4508710

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Structure parameters

Common name	2-bromo-3-hydroxypyridine
Chemical name	2-bromo-3-hydroxypyridine
Formula	C5 H4 Br N O
Calculated formula	C5 H4 Br N O
SMILES	Brc1ncccc1O
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	11.5563 ± 0.0012 Å
b	12.7285 ± 0.0013 Å
c	3.8875 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	571.83 ± 0.1 Å³
Cell temperature	100 ± 2 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	0.0207
Residual factor for significantly intense reflections	0.0198
Weighted residual factors for significantly intense reflections	0.0502
Weighted residual factors for all reflections included in the refinement	0.0507
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4508710.cif
179623	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.	4508710.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.	4508710.cif
96876	2014-01-29	cif/ Adding structures of 4508710 via cif-deposit CGI script.	4508710.cif