Crystallography Open Database

Information card for entry 2312476

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Structure parameters

Chemical name	3,3',5,5'-Tetranitro-4,4'-bipyrazole tetrahydrate
Formula	C6 H10 N8 O12
Calculated formula	C6 H10 N8 O12
Title of publication	Two metastable high hydrates of energetic material 3,3',5,5'-tetranitro-4,4'-bipyrazole.
Authors of publication	Domasevitch, Kostiantyn V.; Krautscheid, Harald
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2024
Journal volume	80
Journal issue	5
a	21.4196 ± 0.0008 Å
b	6.1927 ± 0.0002 Å
c	21.9265 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2908.44 ± 0.18 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.0923
Goodness-of-fit parameter for all reflections included in the refinement	0.903
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
291377 (current)	2024-04-27	cif/ hkl/ Adding structures of 2312476, 2312477 via cif-deposit CGI script.	2312476.cif 2312476.hkl