Crystallography Open Database

Information card for entry 7130584

Preview

Coordinates	7130584.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H30 F6 O7 P2 S2
Calculated formula	C38 H30 F6 O7 P2 S2
SMILES	[P+](O[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Synthesis and reactivity of donor stabilized thionylium (SO2+) dications
Authors of publication	Andrews, Ryan; De Backere, John; Stephan, Douglas W.
Journal of publication	Chemical Communications
Year of publication	2022
a	8.6157 ± 0.0009 Å
b	11.1675 ± 0.0011 Å
c	19.509 ± 0.002 Å
α	94.582 ± 0.004°
β	93.015 ± 0.004°
γ	98.97 ± 0.004°
Cell volume	1844.2 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.09
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1014
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
298328 (current)	2025-03-07	cif/7: Fixing Z values and formulae	7130584.cif
277326	2022-08-20	cif/ Adding structures of 7130582, 7130583, 7130584, 7130585, 7130586, 7130587 via cif-deposit CGI script.	7130584.cif