Crystallography Open Database

Information card for entry 7251985

7251984 << 7251985 >> 7251986

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Coordinates	7251985.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H0.5 Cl4 F12 N48 O18.2
Calculated formula	C29 H40.299 Cl4 F12 N48 O18.181
Title of publication	Strategic modular assembly of trifluoromethylated energetic materials via triazine-based scaffolds
Authors of publication	Yu, Jiyuan; Miao, Xiangyan; Li, Yuchuan
Journal of publication	RSC Advances
Year of publication	2026
Journal volume	16
Journal issue	27
Pages of publication	25208 - 25215
a	13.619 ± 0.002 Å
b	15.295 ± 0.003 Å
c	17.404 ± 0.002 Å
α	69.224 ± 0.006°
β	69.711 ± 0.006°
γ	83.327 ± 0.007°
Cell volume	3179.2 ± 0.9 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2279
Residual factor for significantly intense reflections	0.1239
Weighted residual factors for significantly intense reflections	0.3204
Weighted residual factors for all reflections included in the refinement	0.4081
Goodness-of-fit parameter for all reflections included in the refinement	1.266
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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