Crystallography Open Database

Information card for entry 1544779

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Structure parameters

Chemical name	5-Bromo-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine
Formula	C5 H3 Br N4
Calculated formula	C5 H3 Br N4
SMILES	Brc1nc2n(ncn2)cc1
Title of publication	5-Bromo-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine
Authors of publication	Gilandoust, Maryam; Harsha, K. B.; Madan Kumar, S.; Rakesh, K. S.; Lokanath, N. K.; Byrappa, K.; Rangappa, K. S.
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	12
Pages of publication	x161944
a	3.9511 ± 0.0004 Å
b	14.3306 ± 0.0011 Å
c	11.367 ± 0.001 Å
α	90°
β	94.574 ± 0.008°
γ	90°
Cell volume	641.57 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0494
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1111
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
189108 (current)	2016-12-14	cif/ hkl/ Adding structures of 1544779 via cif-deposit CGI script.	1544779.cif 1544779.hkl