Crystallography Open Database

Information card for entry 7128183

Preview

Coordinates	7128183.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Thiophosphonium salt
Formula	C88 H88 B Cl4 F24 N6 P S
Calculated formula	C88 H88 B Cl4 F24 N6 P S
SMILES	S=P(=Nc1n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)N=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.ClCCl.ClCCl
Title of publication	Lewis base-free thiophosphonium ion: a cationic sulfur atom transfer reagent.
Authors of publication	Löwe, Pawel; Witteler, Tim; Dielmann, Fabian
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	41
Pages of publication	5043 - 5046
a	12.5476 ± 0.0003 Å
b	18.3022 ± 0.0004 Å
c	20.615 ± 0.0005 Å
α	83.0761 ± 0.0013°
β	77.4361 ± 0.0013°
γ	79.336 ± 0.0012°
Cell volume	4525.1 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0528
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1178
Weighted residual factors for all reflections included in the refinement	0.1239
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
265850 (current)	2021-06-05	cif/ Updating files of 7128183, 7128184, 7128185 Original log message: Adding full bibliography for 7128183--7128185.cif.	7128183.cif
264283	2021-04-18	cif/ Adding structures of 7128183, 7128184, 7128185 via cif-deposit CGI script.	7128183.cif