Crystallography Open Database

Information card for entry 2312691

Preview

Coordinates	2312691.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-[Dihydroxy(oxo)sulfanyliumyl]ethanaminium bis[hexafluoridoarsenate(V)]
Formula	C2 H9 As2 F12 N O3 S
Calculated formula	C2 H9 As2 F12 N O3 S
SMILES	S(=O)(=[OH+])(O)CC[NH3+].[As](F)(F)([F-])(F)(F)F.[As](F)(F)(F)([F-])(F)F
Title of publication	Diprotonation of taurine: 2-[dihydroxy(oxo)sulfanyliumyl]ethanaminium bis[hexafluoroarsenate(V)].
Authors of publication	Bockmair, Valentin; Klöck, Andreas; Hollenwäger, Dirk; Kornath, Andreas J.
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2024
Journal volume	80
Journal issue	12
a	9.711 ± 0.0005 Å
b	9.7629 ± 0.0004 Å
c	13.5461 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1284.27 ± 0.1 Å³
Cell temperature	112 ± 2 K
Ambient diffraction temperature	112 ± 2 K
Number of distinct elements	7
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	0.0445
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0591
Weighted residual factors for all reflections included in the refinement	0.0617
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
296042 (current)	2024-11-21	cif/ Adding structures of 2312691 via cif-deposit CGI script.	2312691.cif