Crystallography Open Database

Information card for entry 4517673

Preview

Structure parameters

Formula	C3 H7 N11 O2
Calculated formula	C3 H7 N11 O2
SMILES	O=N([O-])=Nc1nnc2nnc(N)nn12.N[NH3+]
Title of publication	Selecting Suitable Substituents for Energetic Materials Based on a Fused Triazolo-[1,2,4,5]tetrazine Ring
Authors of publication	Hu, Lu; He, Chunlin; Zhao, Gang; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean’ne M.
Journal of publication	ACS Applied Energy Materials
Year of publication	2020
a	14.2654 ± 0.0007 Å
b	3.6291 ± 0.0002 Å
c	17.9154 ± 0.0009 Å
α	90°
β	108.205 ± 0.002°
γ	90°
Cell volume	881.06 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0588
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4517673.cif
252131	2020-05-19	cif/ Adding structures of 4517673 via cif-deposit CGI script.	4517673.cif