Crystallography Open Database

Information card for entry 7122264

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Structure parameters

Formula	C8 H9 N9 O4
Calculated formula	C8 H9 N9 O4
Title of publication	A C-C bonded 5,6-fused bicyclic energetic molecule: exploring an advanced energetic compound with improved performance.
Authors of publication	Tang, Yongxing; He, Chunlin; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean'ne M.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	75
Pages of publication	10566 - 10569
a	7.7715 ± 0.0004 Å
b	29.4724 ± 0.0014 Å
c	11.6745 ± 0.0006 Å
α	90°
β	96.989 ± 0.001°
γ	90°
Cell volume	2654.1 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0836
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1283
Weighted residual factors for all reflections included in the refinement	0.1439
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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