Crystallography Open Database

Information card for entry 1508498

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Structure parameters

Formula	C3 H5 Br N2 O
Calculated formula	C3 H5 Br N2 O
SMILES	[Br-].On1cc[nH+]c1
Title of publication	Crystal Structures of 1-Hydroxyimidazole and Its Salts
Authors of publication	Laus, Gerhard; Kahlenberg, Volker
Journal of publication	Crystals
Year of publication	2012
Journal volume	2
Journal issue	4
Pages of publication	1492 - 1501
a	4.4182 ± 0.0002 Å
b	11.0416 ± 0.0006 Å
c	11.2015 ± 0.0006 Å
α	90°
β	94.081 ± 0.004°
γ	90°
Cell volume	545.07 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0225
Residual factor for significantly intense reflections	0.0194
Weighted residual factors for significantly intense reflections	0.0445
Weighted residual factors for all reflections included in the refinement	0.0465
Goodness-of-fit parameter for all reflections included in the refinement	0.905
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1508498.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508498.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508498.cif
69363	2012-12-12	cif/ Adding structures of 1508498 via cif-deposit CGI script.	1508498.cif