Crystallography Open Database

Information card for entry 1518659

Preview

Coordinates	1518659.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H23 Br O S2 Se
Calculated formula	C25 H23 Br O S2 Se
SMILES	Brc1ccc(C(=O)C(=C(SC)SC)C(C[Se]c2ccccc2)c2ccccc2)cc1
Title of publication	Brønsted Acid Catalyzed PhSe Transfer versus Radical Aryl Transfer: Linear Codimerization of Styrenes and Internal Olefins.
Authors of publication	Wu, Ping; Wang, Liandi; Wu, Kaikai; Yu, Zhengkun
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	4
Pages of publication	868 - 871
a	9.5704 ± 0.0013 Å
b	11.7332 ± 0.0016 Å
c	21.056 ± 0.003 Å
α	90°
β	97.692 ± 0.003°
γ	90°
Cell volume	2343.1 ± 0.6 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	0.0589
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0716
Weighted residual factors for all reflections included in the refinement	0.0799
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518659.cif
132987	2015-03-04	cif/ Updating files of 1518659, 1518660 Original log message: Adding full bibliography for 1518659--1518660.cif.	1518659.cif
130882	2015-02-04	cif/ Adding structures of 1518659, 1518660 via cif-deposit CGI script.	1518659.cif