Crystallography Open Database

Information card for entry 7034616

Preview

Coordinates	7034616.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DNT derivative from PNP DNT synth
Formula	C40 H31 N15 O4 P2
Calculated formula	C40 H31 N15 O4 P2
Title of publication	Preparation and characterization of 3,5-dinitro-1H-1,2,4-triazole.
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	16
Pages of publication	7586 - 7594
a	11.1121 ± 0.0011 Å
b	12.5247 ± 0.0012 Å
c	16.0476 ± 0.0016 Å
α	70.424 ± 0.002°
β	72.6 ± 0.002°
γ	83.653 ± 0.002°
Cell volume	2007.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1154
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for significantly intense reflections	0.1441
Weighted residual factors for all reflections included in the refinement	0.1626
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
180052 (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 7/03/46.	7034616.cif
138628	2015-06-07	cif/ Updating files of 7034616, 7034617, 7034618, 7034619, 7034620, 7034621 Original log message: Adding full bibliography for 7034616--7034621.cif.	7034616.cif
134436	2015-03-27	cif/ Adding structures of 7034616, 7034617, 7034618, 7034619, 7034620, 7034621 via cif-deposit CGI script.	7034616.cif