Crystallography Open Database

Information card for entry 7060602

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Structure parameters

Formula	C3 H2 N6 O
Calculated formula	C3 H2 N6 O
SMILES	Oc1nn2c(nn1)nnc2
Title of publication	Boosting intermolecular interactions of fused cyclic explosives: the way to thermostable and insensitive energetic materials with high density
Authors of publication	Chen, Xiang; Guo, Zhaoqi; Zhang, Cong; Zhang, Jianguo; Ma, Haixia
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	21
Pages of publication	9358 - 9367
a	12.6514 ± 0.0015 Å
b	5.2884 ± 0.0006 Å
c	7.4471 ± 0.0008 Å
α	90°
β	92.903 ± 0.004°
γ	90°
Cell volume	497.61 ± 0.1 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 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	0.0247
Residual factor for significantly intense reflections	0.0244
Weighted residual factors for significantly intense reflections	0.0639
Weighted residual factors for all reflections included in the refinement	0.0641
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
301852 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/06/ Each referenced PubChem compound corresponds to the full crystal structure.	7060602.cif
266149	2021-06-05	cif/ Updating files of 7060601, 7060602, 7060603, 7060604 Original log message: Adding full bibliography for 7060601--7060604.cif.	7060602.cif
264333	2021-04-20	cif/ Adding structures of 7060601, 7060602, 7060603, 7060604 via cif-deposit CGI script.	7060602.cif