Crystallography Open Database

Information card for entry 7153821

Preview

Coordinates	7153821.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 I O4 S
Calculated formula	C22 H19 I O4 S
SMILES	[I+](c1ccccc1OC)C#Cc1ccccc1.S(=O)(=O)([O-])c1ccc(cc1)C
Title of publication	Improving alkynyl(aryl)iodonium salts: 2-anisyl as a superior aryl group.
Authors of publication	Hamnett, David J.; Moran, Wesley J.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	24
Pages of publication	4156 - 4162
a	8.3045 ± 0.0003 Å
b	10.2673 ± 0.0004 Å
c	12.5079 ± 0.0005 Å
α	86.717 ± 0.001°
β	86.377 ± 0.001°
γ	82.051 ± 0.001°
Cell volume	1052.85 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0235
Residual factor for significantly intense reflections	0.0203
Weighted residual factors for significantly intense reflections	0.0486
Weighted residual factors for all reflections included in the refinement	0.0507
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180324 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/38.	7153821.cif
116294	2014-06-07	cif/ Updating files of 7153821 Original log message: Adding full bibliography for 7153821.cif.	7153821.cif
113074	2014-05-08	cif/ Adding structures of 7153821 via cif-deposit CGI script.	7153821.cif