Crystallography Open Database

Information card for entry 4037666

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Structure parameters

Formula	C6 H3 N13
Calculated formula	C6 H3 N13
SMILES	n1ncnnc1N(c1nncnn1)c1nncnn1
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	7.2828 ± 0.0005 Å
b	15.3529 ± 0.0009 Å
c	8.8881 ± 0.0006 Å
α	90°
β	96.054 ± 0.004°
γ	90°
Cell volume	988.25 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.0851
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0774
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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.	4037666.cif
245173	2019-12-14	cif/ Adding structures of 4037666 via cif-deposit CGI script.	4037666.cif