Crystallography Open Database

Information card for entry 1515824

Preview

Coordinates	1515824.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H24 Cl2 Cu N3 O
Calculated formula	C14 H24 Cl2 Cu N3 O
SMILES	[Cu]123(Cl)c4c5cccc4C[NH]2CCC[NH]1CCC[NH]3C5.[Cl-].O
Title of publication	Direct observation of CuI/CuIII redox steps relevant to Ullmann-type coupling reactions
Authors of publication	Casitas, Alicia; King, Amanda E.; Parella, Teodor; Costas, Miquel; Stahl, Shannon S.; Ribas, Xavi
Journal of publication	Chemical Science
Year of publication	2010
Journal volume	1
Journal issue	3
Pages of publication	326
a	12.47 ± 0.002 Å
b	15.254 ± 0.003 Å
c	9.07 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	1725.3 ± 0.5 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0496
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1358
Weighted residual factors for all reflections included in the refinement	0.1419
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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.	1515824.cif
112266	2014-04-30	cif/ Adding structures of 1515821, 1515822, 1515823, 1515824, 1515825 via cif-deposit CGI script.	1515824.cif