Crystallography Open Database

Information card for entry 2312731

Preview

Coordinates	2312731.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(1-Methoxyprop-2-yn-1-ylidene)oxidanium hexafluoroarsenate
Formula	C4 H5 As F6 O2
Calculated formula	C4 H5 As F6 O2
Title of publication	The crystal structures of methyl prop-2-ynoate, dimethyl fumarate and their protonated species.
Authors of publication	Hollenwäger, Dirk; Bockmair, Valentin; Kornath, Andreas J.
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2025
Journal volume	81
Journal issue	1
a	6.9609 ± 0.0005 Å
b	8.9319 ± 0.0007 Å
c	13.7189 ± 0.0009 Å
α	90°
β	91.664 ± 0.007°
γ	90°
Cell volume	852.6 ± 0.11 Å³
Cell temperature	111 ± 2 K
Ambient diffraction temperature	111 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0501
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
296811 (current)	2024-12-10	cif/ Adding structures of 2312730, 2312731, 2312732, 2312733, 2312734 via cif-deposit CGI script.	2312731.cif