Crystallography Open Database

Information card for entry 7064019

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Coordinates	7064019.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,2,2-trifluoroethylamium pentazolate
Formula	C2 H5 F3 N6
Calculated formula	C2 H5 F3 N6
Title of publication	Terminal fluorination of ethylamine cations modulates the packing pattern of high-density pentazolate salts
Authors of publication	Liu, Bangxiang; Wang, Pengfei; Gao, Chao; Hu, Bingcheng; Sun, Chengguo
Journal of publication	New Journal of Chemistry
Year of publication	2025
Journal volume	49
Journal issue	41
Pages of publication	18121 - 18128
a	5.4286 ± 0.0006 Å
b	5.6217 ± 0.0007 Å
c	11.0326 ± 0.0012 Å
α	97.348 ± 0.004°
β	99.037 ± 0.004°
γ	90.679 ± 0.004°
Cell volume	329.61 ± 0.07 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0733
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1274
Weighted residual factors for all reflections included in the refinement	0.1387
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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