Crystallography Open Database

Information card for entry 7062915

Preview

Coordinates	7062915.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Diammonium 6-nitroamino-3-nitroimino-8-oxo-7,8-dihydro-[1,2,4]triazolo[3,4-f][1,2,4]triazine
Formula	C4 H11 N11 O6
Calculated formula	C4 H11 N11 O6
SMILES	O=c1[nH]c(nn2c1nnc2N=N([O-])=O)N=N([O-])=O.O.[NH4+].[NH4+]
Title of publication	Towards improved comprehensive energetic properties by skeleton modification
Authors of publication	Li, Jingwen; Zhang, Xun; Wang, Yaxi; Su, Dongshuai; Pang, Siping; He, Chunlin
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	3
Pages of publication	1067 - 1070
a	8.1297 ± 0.001 Å
b	8.7667 ± 0.0011 Å
c	16.667 ± 0.002 Å
α	89.131 ± 0.004°
β	87.895 ± 0.004°
γ	75.168 ± 0.004°
Cell volume	1147.5 ± 0.2 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1423
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.1224
Weighted residual factors for all reflections included in the refinement	0.1424
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
289604 (current)	2024-02-04	cif/ Updating files of 7062914, 7062915 Original log message: Adding full bibliography for 7062914--7062915.cif.	7062915.cif
288239	2023-12-12	cif/ Adding structures of 7062914, 7062915 via cif-deposit CGI script.	7062915.cif