Crystallography Open Database

Information card for entry 7714833

Preview

Coordinates	7714833.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H9 N7 O8
Calculated formula	C6 H9 N7 O8
SMILES	O=N([O-])=Nn1c([nH+]nc1CCON(=O)=O)CCON(=O)=O
Title of publication	Nitroiminotriazole (NIT) based potential solid propellants: synthesis, characterization, and applications.
Authors of publication	Lal, Sohan; Staples, Richard J.; Shreeve, Jean'ne M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	3
Pages of publication	903 - 907
a	6.2321 ± 0.0002 Å
b	10.9604 ± 0.0003 Å
c	35.1593 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2401.6 ± 0.12 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0502
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
289538 (current)	2024-02-04	cif/ Updating files of 7714833, 7714834, 7714835, 7714836 Original log message: Adding full bibliography for 7714833--7714836.cif.	7714833.cif
288518	2023-12-23	cif/ Adding structures of 7714833, 7714834, 7714835, 7714836 via cif-deposit CGI script.	7714833.cif