Crystallography Open Database

Information card for entry 7058019

Preview

Coordinates	7058019.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,5,3'-Trinitro-4,4'-bipyrazole
Formula	C6 H3 N7 O6
Calculated formula	C6 H3 N7 O6
Title of publication	Facile and selective polynitrations at the 4-pyrazolyl dual backbone: A straightforward access to a series of high-density energetic materials
Authors of publication	Domasevitch, Konstantin V.; Gospodinov, Ivan; Krautscheid, Harald; Klapoetke, Thomas M.; Stierstorfer, Joerg
Journal of publication	New Journal of Chemistry
Year of publication	2018
a	8.6064 ± 0.0008 Å
b	11.9636 ± 0.0009 Å
c	10.12 ± 0.0009 Å
α	90°
β	114.148 ± 0.01°
γ	90°
Cell volume	950.81 ± 0.16 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 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	0.0701
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0858
Goodness-of-fit parameter for all reflections included in the refinement	0.814
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
212424 (current)	2018-12-07	cif/ Adding structures of 7058017, 7058018, 7058019, 7058020, 7058021, 7058022 via cif-deposit CGI script.	7058019.cif