Crystallography Open Database

Information card for entry 2240278

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Structure parameters

Chemical name	3-Bromo-4-dimethylamino-1-methyl-1,2,4-triazol-5(4<i>H</i>)-one
Formula	C5 H9 Br N4 O
Calculated formula	C5 H9 Br N4 O
Title of publication	Crystal structure of 3-bromo-4-dimethylamino-1-methyl-1,2,4-triazol-5(4<i>H</i>)-one
Authors of publication	Laus, Gerhard; Gelbrich, Thomas; Wurst, Klaus; Schottenberger, Herwig
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	1
Pages of publication	o23
a	15.1993 ± 0.0006 Å
b	6.9377 ± 0.0004 Å
c	7.8771 ± 0.0007 Å
α	90°
β	93.869 ± 0.003°
γ	90°
Cell volume	828.73 ± 0.09 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0631
Weighted residual factors for all reflections included in the refinement	0.065
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181902 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02	2240278.cif 2240278.hkl
181322	2016-04-03	hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/02.	2240278.cif 2240278.hkl
176809	2016-02-21	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2.	2240278.cif 2240278.hkl
128713	2014-12-14	cif/ hkl/ Adding structures of 2240278 via cif-deposit CGI script.	2240278.cif 2240278.hkl