Crystallography Open Database

Information card for entry 7133575

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Coordinates	7133575.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H7 N11 O6
Calculated formula	C6 H7 N11 O6
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	9.966 ± 0.002 Å
b	13.36 ± 0.003 Å
c	18.602 ± 0.004 Å
α	90°
β	94.827 ± 0.007°
γ	90°
Cell volume	2468 ± 0.9 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 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	0.1306
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1241
Weighted residual factors for all reflections included in the refinement	0.1609
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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