Crystallography Open Database

Information card for entry 7714834

Preview

Coordinates	7714834.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2 H5 N5 O3
Calculated formula	C2 H5 N5 O3
SMILES	O=N(=O)/N=C1/NC=NN1.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	5.16088 ± 0.00012 Å
b	8.67413 ± 0.00016 Å
c	6.54739 ± 0.00015 Å
α	90°
β	106.652 ± 0.002°
γ	90°
Cell volume	280.81 ± 0.011 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0285
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.0754
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7714834.cif
289538	2024-02-04	cif/ Updating files of 7714833, 7714834, 7714835, 7714836 Original log message: Adding full bibliography for 7714833--7714836.cif.	7714834.cif
288518	2023-12-23	cif/ Adding structures of 7714833, 7714834, 7714835, 7714836 via cif-deposit CGI script.	7714834.cif