Crystallography Open Database

Information card for entry 7060503

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Coordinates	7060503.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H9 N11 O7
Calculated formula	C6 H9 N11 O7
Title of publication	Tricyclic nitrogen-rich explosives with a planar backbone: bis(1,2,4-triazolyl)-1,2,3-triazoles as potential stable green gas generants
Authors of publication	Gu, Hao; Cheng, Guangbin; Yang, Hongwei
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	17
Pages of publication	7758 - 7765
a	28.555 ± 0.005 Å
b	4.9529 ± 0.0008 Å
c	21.68 ± 0.004 Å
α	90°
β	118.805 ± 0.005°
γ	90°
Cell volume	2686.8 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1154
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.147
Weighted residual factors for all reflections included in the refinement	0.1683
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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