Crystallography Open Database

Information card for entry 1565103

Preview

Coordinates	1565103.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 Cl2 F6 I N2 O6 S2
Calculated formula	C16 H17 Cl2 F6 I N2 O6 S2
SMILES	[I](OS(=O)(=O)C(F)(F)F)([n]1ccc(N(C)C)cc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.ClCCl
Title of publication	Lewis acid activation of Weiss’ reagents ([PhI(Pyr) <sub>2</sub> ] <sup>2+</sup> ) with boranes and isolation of [PhI(4-DMAP)] <sup>2+</sup>
Authors of publication	Bakro, Aseel; Sharp-Bucknall, Lachlan; Poynder, Tiffany B.; Clegg, Jack K.; Wilson, David J. D.; Dutton, Jason L.
Journal of publication	Chemical Communications
Year of publication	2021
Journal volume	57
Journal issue	91
Pages of publication	12163 - 12166
a	27.0219 ± 0.0003 Å
b	9.8218 ± 0.0001 Å
c	18.6325 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4945.13 ± 0.09 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	8
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0549
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1403
Weighted residual factors for all reflections included in the refinement	0.1417
Goodness-of-fit parameter for all reflections included in the refinement	1.0344
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1565103.cif
275434	2022-05-16	cif/1 Fixing some Z values and formulae	1565103.cif
270212	2021-11-03	cif/ Adding structures of 1565103 via cif-deposit CGI script.	1565103.cif