Crystallography Open Database

Information card for entry 2312738

Preview

Coordinates	2312738.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1,3-Difluoro-1,3-dioxopropan-2-aminium dihydrogen trifluoride
Formula	C3 H6 F5 N O2
Calculated formula	C3 H6 F5 N O2
Title of publication	Monoprotonated species of 2-aminomalonyl difluoride, [C<sub>3</sub>H<sub>4</sub>F<sub>2</sub>NO<sub>2</sub>][H<sub>2</sub>F<sub>3</sub>].
Authors of publication	Hollenwäger, Dirk; Leitz, Dominik; Bockmair, Valentin; Kornath, Andreas J.
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2025
Journal volume	81
Journal issue	2
a	5.5736 ± 0.0002 Å
b	9.2154 ± 0.0004 Å
c	12.7952 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	657.2 ± 0.05 Å³
Cell temperature	102 ± 2 K
Ambient diffraction temperature	102 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0415
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0633
Weighted residual factors for all reflections included in the refinement	0.0668
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
297283 (current)	2025-01-11	cif/ Adding structures of 2312738 via cif-deposit CGI script.	2312738.cif