Crystallography Open Database

Information card for entry 4134622

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Structure parameters

Formula	C3 H8 N8 O2
Calculated formula	C3 H8 N8 O2
SMILES	O=N(=O)C(=C(N)N)c1[n-]nnn1.[NH4+]
Title of publication	Enforced Planar FOX-7-like Molecules: A Strategy for Thermally Stable and Insensitive π-Conjugated Energetic Materials.
Authors of publication	Tang, Yongxing; Huang, Wei; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean'ne M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	8.4672 ± 0.0004 Å
b	11.1265 ± 0.0006 Å
c	7.9409 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	748.11 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0402
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.087
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4134622.cif
250413	2020-04-07	cif/ Adding structures of 4134622 via cif-deposit CGI script.	4134622.cif