Crystallography Open Database

Information card for entry 7244596

Preview

Coordinates	7244596.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H6 N8 O7
Calculated formula	C5 H6 N8 O7
Title of publication	Methyl nitrate energetic compounds based on bicyclic scaffolds of furazan–isofurazan (isoxazole): syntheses, crystal structures and detonation performances
Authors of publication	Xue, Qi; Bi, Fuqiang; Luo, Yifen; Zhang, Jiarong; Yang, Kaidi; Wang, Bozhou; Xue, Ganglin
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	13
Pages of publication	7712 - 7719
a	15.371 ± 0.0008 Å
b	9.1833 ± 0.0004 Å
c	7.7679 ± 0.0004 Å
α	90°
β	91.405 ± 0.004°
γ	90°
Cell volume	1096.16 ± 0.09 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1006
Residual factor for significantly intense reflections	0.0905
Weighted residual factors for significantly intense reflections	0.2345
Weighted residual factors for all reflections included in the refinement	0.2469
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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