Crystallography Open Database

Information card for entry 1508500

Preview

Coordinates	1508500.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H5 N3 O4
Calculated formula	C3 H5 N3 O4
SMILES	On1c[nH+]cc1.O=N(=O)[O-]
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	3.6216 ± 0.0006 Å
b	17.385 ± 0.003 Å
c	9.0259 ± 0.0013 Å
α	90°
β	90.499 ± 0.013°
γ	90°
Cell volume	568.26 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0317
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0741
Weighted residual factors for all reflections included in the refinement	0.0751
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	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.	1508500.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508500.cif
69365	2012-12-12	cif/ Adding structures of 1508500 via cif-deposit CGI script.	1508500.cif