Crystallography Open Database

Information card for entry 7240219

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Structure parameters

Common name	DMA-BTO
Formula	C4 H9 N9 O2
Calculated formula	C4 H9 N9 O2
SMILES	On1nnnc1c1n([O-])nnn1.[NH2+](C)C
Title of publication	Crystal structure evolution of an energetic compound dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate induced by solvents
Authors of publication	Xu, Xin; Chen, Dong; Li, Hongzhen; Yan, Mi; Xiong, Ying; Zhao, Haixia; Xu, Rong
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	20
Pages of publication	11939 - 11944
a	11.6746 ± 0.0005 Å
b	8.8149 ± 0.0003 Å
c	18.171 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1869.99 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0484
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.1032
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240219.cif
258076	2020-10-06	cif/ Updating files of 7240219, 7240220, 7240221 Original log message: Adding full bibliography for 7240219--7240221.cif.	7240219.cif
249783	2020-03-27	cif/ Adding structures of 7240219, 7240220, 7240221 via cif-deposit CGI script.	7240219.cif