Crystallography Open Database

Information card for entry 7033638

Preview

Coordinates	7033638.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PyrDNT
Formula	C7 H8 N6 O5
Calculated formula	C7 H8 N6 O5
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	13.9051 ± 0.0006 Å
b	26.2532 ± 0.0012 Å
c	6.3689 ± 0.0003 Å
α	90°
β	111.948 ± 0.0007°
γ	90°
Cell volume	2156.48 ± 0.17 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	0.0425
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.1042
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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.	7033638.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.	7033638.cif
129668	2015-01-15	cif/ Adding structures of 7033635, 7033636, 7033637, 7033638, 7033639, 7033640, 7033641, 7033642, 7033643 via cif-deposit CGI script.	7033638.cif