Crystallography Open Database

Information card for entry 7063381

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Coordinates	7063381.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H2 N10 O8
Calculated formula	C7 H2 N10 O8
Title of publication	Harnessing triazole–oxadiazole–trinitromethyl moieties in the synthesis of insensitive energetic material with enhanced detonation performance
Authors of publication	Vangara, Srinivas; Kommu, Nagarjuna; Sahoo, Akhila K.
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	34
Pages of publication	14860 - 14864
a	8.5672 ± 0.0004 Å
b	8.6047 ± 0.0003 Å
c	9.679 ± 0.0004 Å
α	90°
β	108.03 ± 0.001°
γ	90°
Cell volume	678.48 ± 0.05 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0911
Residual factor for significantly intense reflections	0.0751
Weighted residual factors for significantly intense reflections	0.2126
Weighted residual factors for all reflections included in the refinement	0.2313
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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