Crystallography Open Database

Information card for entry 1513395

Preview

Coordinates	1513395.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H16 Cu2 F6 N4 Se2
Calculated formula	C26 H16 Cu2 F6 N4 Se2
SMILES	[Se]1([Cu]23([Se]([Cu]412[n]1cccc2c1c1[n]4cccc1cc2)C(F)(F)F)[n]1cccc2c1c1[n]3cccc1cc2)C(F)(F)F
Title of publication	Copper-catalyzed trifluoromethylselenolation of aryl and alkyl halides: the silver effect in transmetalation.
Authors of publication	Chen, Chaohuang; Hou, Chuanqi; Wang, Yuguang; Hor, T. S. Andy; Weng, Zhiqiang
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	2
Pages of publication	524 - 527
a	10.015 ± 0.002 Å
b	17.961 ± 0.004 Å
c	8.0294 ± 0.0016 Å
α	90°
β	114.14 ± 0.03°
γ	90°
Cell volume	1318 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.1278
Residual factor for significantly intense reflections	0.0837
Weighted residual factors for significantly intense reflections	0.2245
Weighted residual factors for all reflections included in the refinement	0.3221
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	1513395.cif
104484	2014-03-11	cif/ Adding structures of 1513395 via cif-deposit CGI script.	1513395.cif