Crystallography Open Database

Information card for entry 4114241

Preview

Coordinates	4114241.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-Acetamido-3-(2-pyrimidinyl)-imidazolium bromide
Formula	C9 H10 Br N5 O
Calculated formula	C9 H10 Br N5 O
SMILES	[Br-].O=C(N)C[n+]1cn(cc1)c1ncccn1
Title of publication	C-H—O Hydrogen Bonds in β-Sheetlike Networks: Combined X-ray Crystallography and High-Pressure Infrared Study
Authors of publication	Kwang Ming Lee; Hai-Chou Chang; Jyh-Chiang Jiang; Jack C. C. Chen; Hsiang-En Kao; Sheng Hsien Lin; Ivan J. B. Lin
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	12358 - 12364
a	26.02 ± 0.006 Å
b	7.128 ± 0.002 Å
c	11.941 ± 0.006 Å
α	90°
β	100.79 ± 0.02°
γ	90°
Cell volume	2175.5 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
178913 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/42.	4114241.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114241.cif
67526	2012-09-27	cif/ Adding structures of 4114241 via cif-deposit CGI script.	4114241.cif