Crystallography Open Database

Information card for entry 7205837

7205836 << 7205837 >> 7205838

Preview

Coordinates	7205837.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Bis_1H-1,2,4-TriazoleSuccinic_Acid
Formula	C8 H12 N6 O4
Calculated formula	C8 H12 N6 O4
SMILES	c1n[nH]cn1.OC(=O)CCC(=O)O.c1n[nH]cn1
Title of publication	Structure and molecular dynamics of bis-1H-1,2,4-triazole succinic acid complex crystals
Authors of publication	Pogorzelec-Glaser, Katarzyna; Pietraszko, Adam; Baran, Jan; Hilczer, Bożena; Małecki, Jerzy; Połomska, Maria; Ławniczak, Paweł
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	11
Pages of publication	3698
a	5.269 ± 0.0011 Å
b	18.18 ± 0.004 Å
c	6.554 ± 0.0013 Å
α	90°
β	111.89 ± 0.03°
γ	90°
Cell volume	582.5 ± 0.2 Å³
Cell temperature	12 ± 2 K
Ambient diffraction temperature	12 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0708
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	1.134
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
180389 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/58.	7205837.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7205837.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7205837.cif
21027	2011-06-21	../uploads/cif-deposit/cod/cif Adding structures of 7205836, 7205837 via cif-deposit CGI script.	7205837.cif