Crystallography Open Database

Information card for entry 4037667

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Structure parameters

Formula	C8 H4 N16 O2
Calculated formula	C8 H4 N16 O2
SMILES	c1(nncnn1)Nc1nonc1/N=N/c1c(Nc2nncnn2)non1
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	8.802 ± 0.0005 Å
b	6.9928 ± 0.0004 Å
c	11.5535 ± 0.0007 Å
α	90°
β	92.272 ± 0.002°
γ	90°
Cell volume	710.57 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0616
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	4037667.cif
245174	2019-12-14	cif/ Adding structures of 4037667 via cif-deposit CGI script.	4037667.cif