Crystallography Open Database

Information card for entry 2300272

Preview

Coordinates	2300272.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-amino-5-mercapto-1,2,4-triazole
Formula	C2 H4 N4 S
Calculated formula	C2 H4 N4 S
SMILES	c1(N)nc(S)n[nH]1
Title of publication	<i>PSSP</i>, a computer program for the crystal structure solution of molecular materials from X-ray powder diffraction data
Authors of publication	Pagola, Silvina; Stephens, Peter W.
Journal of publication	Journal of Applied Crystallography
Year of publication	2010
Journal volume	43
Journal issue	2
Pages of publication	370 - 376
a	9.849 ± 0.0002 Å
b	12.3828 ± 0.0002 Å
c	3.99952 ± 0.00007 Å
α	90°
β	102.126 ± 0.002°
γ	90°
Cell volume	476.891 ± 0.015 Å³
Cell temperature	298 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
RFsqd	0.06619
Residual factor R(I) for significantly intense reflections	0.0491
Goodness-of-fit parameter for all reflections	1.27
Method of determination	powder diffraction
Diffraction radiation wavelength	1.1497 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176809 (current)	2016-02-21	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2.	2300272.cif
120072	2014-07-11	Adding DOIs to range 2 structures.	2300272.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2300272.cif
1146	2010-05-03	cif/2/ Adding CIFs from the recent Acta Cryst. B, C and J. Appl. Cryst. deposition.	2300272.cif