Crystallography Open Database

Information card for entry 2312733

Preview

Coordinates	2312733.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1,4-Dimethoxy-4-oxobut-2-en-1-ylidene]oxidanium tetrafluoroborate–hydrogen fluoride (1/2)
Formula	C6 H11 B F6 O4
Calculated formula	C6 H11 B F6 O4
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	12.8759 ± 0.0005 Å
b	11.8899 ± 0.0004 Å
c	14.6252 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2239.02 ± 0.16 Å³
Cell temperature	101 ± 2 K
Ambient diffraction temperature	101 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.0999
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	2312733.cif