Crystallography Open Database

Information card for entry 4117581

Preview

Coordinates	4117581.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H22 F6 O11 S2 Sn
Calculated formula	C12 H22 F6 O11 S2 Sn
SMILES	[Sn]123([O](CCOC)CC[O]1CC[O]2CC[O]3C)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
Title of publication	Experimental and Computational Insights into the Stabilization of Low-Valent Main Group Elements Using Crown Ethers and Related Ligands
Authors of publication	Charles L. B. Macdonald; Rajoshree Bandyopadhyay; Benjamin F. T. Cooper; Warren W. Friedl; Aaron J. Rossini; Robert W. Schurko; S. Holger Eichhorn; Rolfe H. Herber
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	4332 - 4345
a	14.1583 ± 0.0019 Å
b	10.1383 ± 0.0014 Å
c	17.04 ± 0.002 Å
α	90°
β	109.332 ± 0.002°
γ	90°
Cell volume	2308 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0987
Residual factor for significantly intense reflections	0.07
Weighted residual factors for significantly intense reflections	0.122
Weighted residual factors for all reflections included in the refinement	0.1325
Goodness-of-fit parameter for all reflections included in the refinement	1.198
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
178946 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/75.	4117581.cif
74701	2013-03-03	cif/ Adding structures of 4117581 via cif-deposit CGI script.	4117581.cif