Crystallography Open Database

Information card for entry 4037665

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Structure parameters

Formula	C2 H3 N5 O2
Calculated formula	C2 H3 N5 O2
SMILES	O=n1c(N)n(=O)ncn1
Title of publication	Intermolecular Weak Hydrogen Bonding (Het-H-N/O): an Effective Strategy for the Synthesis of Monosubstituted 1,2,4,5-Tetrazine-Based Energetic Materials with Excellent Sensitivity.
Authors of publication	Liu, Yingle; Zhao, Gang; Yu, Qiong; Tang, Yongxing; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean'ne M.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
a	10.2622 ± 0.0014 Å
b	14.125 ± 0.002 Å
c	6.684 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	968.9 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	45
Hermann-Mauguin space group symbol	I b a 2
Hall space group symbol	I 2 -2c
Residual factor for all reflections	0.064
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.1001
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037665.cif
245172	2019-12-14	cif/ Adding structures of 4037665 via cif-deposit CGI script.	4037665.cif