Crystallography Open Database

Information card for entry 7061377

Preview

Coordinates	7061377.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H6 N4 O7
Calculated formula	C5 H6 N4 O7
SMILES	C1(=C(C(=O)C(=O)[C@H]1N(=O)=O)N(=O)=O)N.[NH3+]O
Title of publication	Carbon skeleton: route to investigate high-performance insensitive energetic materials
Authors of publication	Wang, Qian; Lu, Ming
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	14
Pages of publication	6690 - 6693
a	7.2036 ± 0.0005 Å
b	7.0213 ± 0.0005 Å
c	8.3381 ± 0.0005 Å
α	90°
β	104.364 ± 0.002°
γ	90°
Cell volume	408.55 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0342
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0777
Weighted residual factors for all reflections included in the refinement	0.0799
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
275027 (current)	2022-05-05	cif/ Updating files of 7061376, 7061377, 7061378 Original log message: Adding full bibliography for 7061376--7061378.cif.	7061377.cif
273547	2022-03-09	cif/ Adding structures of 7061376, 7061377, 7061378 via cif-deposit CGI script.	7061377.cif