Crystallography Open Database

Information card for entry 7132611

Preview

Coordinates	7132611.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H6 N8 O2
Calculated formula	C4 H6 N8 O2
SMILES	O=N(=O)c1c(nn2c(nnc12)N)NN
Title of publication	Zwitterionic fused pyrazolo-triazole based high performing energetic materials.
Authors of publication	Kumar, Parasar; Kumar, Navaneet; Ghule, Vikas D.; Dharavath, Srinivas
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	12
Pages of publication	1646 - 1649
a	6.744 ± 0.002 Å
b	11.212 ± 0.002 Å
c	9.487 ± 0.002 Å
α	90 ± 0.03°
β	90 ± 0.03°
γ	90 ± 0.03°
Cell volume	717.3 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.046
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.0956
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
290104 (current)	2024-03-04	cif/ Updating files of 7132611 Original log message: Adding full bibliography for 7132611.cif.	7132611.cif
289033	2024-01-12	cif/ Adding structures of 7132611 via cif-deposit CGI script.	7132611.cif