Crystallography Open Database

Information card for entry 7060601

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Structure parameters

Formula	C3 H3 N7 O
Calculated formula	C3 H3 N7 O
SMILES	n1[nH]c(n2nc(=O)nnc12)N
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	8.621 ± 0.003 Å
b	14.613 ± 0.005 Å
c	8.627 ± 0.003 Å
α	90°
β	97.998 ± 0.012°
γ	90°
Cell volume	1076.2 ± 0.6 Å³
Cell temperature	141 ± 2 K
Ambient diffraction temperature	141 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0601
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0847
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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.	7060601.cif
266149	2021-06-05	cif/ Updating files of 7060601, 7060602, 7060603, 7060604 Original log message: Adding full bibliography for 7060601--7060604.cif.	7060601.cif
264333	2021-04-20	cif/ Adding structures of 7060601, 7060602, 7060603, 7060604 via cif-deposit CGI script.	7060601.cif