Crystallography Open Database

Information card for entry 1505497

Preview

Coordinates	1505497.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Me2 6T O4
Formula	C21.25 H25.5 Cl0.5 O2 S3
Calculated formula	C21.25 H25.5 Cl0.5 O2 S3
Title of publication	Reverse selectivity in m-CPBA oxidation of oligothiophenes to sulfones.
Authors of publication	Pappenfus, Ted M.; Melby, Jacob H.; Hansen, Brent B.; Sumption, Devin M.; Hubers, Scott A.; Janzen, Daron E.; Ewbank, Paul C.; McGee, Kari A.; Burand, Michael W.; Mann, Kent R.
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	19
Pages of publication	3721 - 3724
a	8.142 ± 0.0016 Å
b	10.833 ± 0.002 Å
c	13.146 ± 0.003 Å
α	103.28 ± 0.03°
β	103.16 ± 0.03°
γ	95.53 ± 0.03°
Cell volume	1085.3 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0594
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1403
Weighted residual factors for all reflections included in the refinement	0.146
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1505497.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505497.cif
45671	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505496, 1505497 via cif-deposit CGI script.	1505497.cif