Crystallography Open Database

Information card for entry 7058022

Preview

Coordinates	7058022.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,3',5,5'-Tetranitro-4,4'-bipyrazole Hydrate
Formula	C6 H4 N8 O9
Calculated formula	C6 H4 N8 O9
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	11.1017 ± 0.0009 Å
b	13.9227 ± 0.001 Å
c	8.2166 ± 0.0008 Å
α	90°
β	110.654 ± 0.01°
γ	90°
Cell volume	1188.38 ± 0.19 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0244
Residual factor for significantly intense reflections	0.0209
Weighted residual factors for significantly intense reflections	0.0493
Weighted residual factors for all reflections included in the refinement	0.0501
Goodness-of-fit parameter for all reflections included in the refinement	0.936
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.	7058022.cif