Crystallography Open Database

Information card for entry 7247735

Preview

Coordinates	7247735.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H3 N5 O4
Calculated formula	C8 H3 N5 O4
SMILES	o1nc2c(n1)nn(=O)c1cc(N(=O)=O)ccc21
Title of publication	What are the prospects of [1,2,5]oxadiazolo[3,4-c]cinnoline 5-oxides, 1,5-dioxides and their nitro derivatives as high-energy-density materials? Synthesis, experimental and predicted crystal structures, and calculated explosive properties
Authors of publication	Baraboshkin, Nikita M.; Zelenov, Victor P.; Fedyanin, Ivan V.
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	48
Pages of publication	6719 - 6739
a	14.2846 ± 0.0002 Å
b	9.9978 ± 0.0001 Å
c	6.3863 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	912.06 ± 0.02 Å³
Cell temperature	99.9 ± 0.3 K
Ambient diffraction temperature	99.9 ± 0.3 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0243
Residual factor for significantly intense reflections	0.0238
Weighted residual factors for significantly intense reflections	0.0623
Weighted residual factors for all reflections included in the refinement	0.0625
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
288796 (current)	2024-01-06	cif/ Updating files of 7247734, 7247735, 7247736, 7247737, 7247738, 7247739 Original log message: Adding full bibliography for 7247734--7247739.cif.	7247735.cif
287627	2023-11-16	cif/ Adding structures of 7247734, 7247735, 7247736, 7247737, 7247738, 7247739 via cif-deposit CGI script.	7247735.cif