Crystallography Open Database

Information card for entry 7061194

Preview

Coordinates	7061194.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H10 Mg N8 O6
Calculated formula	C3 H10 Mg N8 O6
SMILES	[Mg]1([OH2])([OH2])([OH2])([OH2])[n]2nnnc2C(=O)c2[n]1nnn2.O
Title of publication	Alkaline metal and alkaline earth metal salts of di(1H-tetrazol-5-yl)methanone (DTO): energetic catalysts for ammonium perchlorate decomposition
Authors of publication	Li, Haibo; Wang, Yanna; Wei, Zhenghe; Xia, Lianghong; Li, Zhimin; Zhang, Tonglai
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	9
Pages of publication	4462 - 4469
a	11.89 ± 0.002 Å
b	16.7 ± 0.003 Å
c	11.228 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2229.5 ± 0.7 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153.15 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0687
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1288
Weighted residual factors for all reflections included in the refinement	0.1363
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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
273402 (current)	2022-03-05	cif/ Updating files of 7061189, 7061190, 7061191, 7061192, 7061193, 7061194 Original log message: Adding full bibliography for 7061189--7061194.cif.	7061194.cif
272015	2022-01-13	cif/ Adding structures of 7061189, 7061190, 7061191, 7061192, 7061193, 7061194 via cif-deposit CGI script.	7061194.cif