Crystallography Open Database

Information card for entry 7133574

Preview

Coordinates	7133574.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H4 N10 O4
Calculated formula	C7 H4 N10 O4
Title of publication	Construction of heterocycle-triazolotriazine framework energetic compounds: towards novel high-performance explosives.
Authors of publication	Yang, Pengju; Zheng, Xiaoxiao; Zhang, Guojie; Lei, Caijing; Cheng, Guangbin; Yang, Hongwei
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	76
Pages of publication	10588 - 10591
a	15.467 ± 0.003 Å
b	6.7622 ± 0.0007 Å
c	20.528 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2147 ± 0.5 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0578
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1166
Weighted residual factors for all reflections included in the refinement	0.1266
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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