Crystallography Open Database

Information card for entry 7033639

Preview

Coordinates	7033639.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H6 N8 O4
Calculated formula	C3 H6 N8 O4
SMILES	c1(nnc([n-]1)N(=O)=O)N(=O)=O.C(=[NH2+])(N)N
Title of publication	Synthesis and structural characterization of 3,5-dinitro-1,2,4-triazolates.
Authors of publication	Haiges, R.; Bélanger-Chabot, G; Kaplan, S. M.; Christe, K. O.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	7
Pages of publication	2978 - 2988
a	8.3235 ± 0.0007 Å
b	16.7996 ± 0.0014 Å
c	12.3068 ± 0.001 Å
α	90°
β	102.325 ± 0.0013°
γ	90°
Cell volume	1681.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0486
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1189
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
180042 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/36.	7033639.cif
133284	2015-03-06	cif/ Updating files of 7033635, 7033636, 7033637, 7033638, 7033639, 7033640, 7033641, 7033642, 7033643 Original log message: Adding full bibliography for 7033635--7033643.cif.	7033639.cif
129668	2015-01-15	cif/ Adding structures of 7033635, 7033636, 7033637, 7033638, 7033639, 7033640, 7033641, 7033642, 7033643 via cif-deposit CGI script.	7033639.cif