Crystallography Open Database

Information card for entry 4113133

Preview

Coordinates	4113133.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	BrCu(PETAEA)^.^THF
Formula	C27 H35 Br Cu N4 O3 S
Calculated formula	C27 H35 Br Cu N4 O3 S
SMILES	[Cu]123(Br)[n]4ccccc4CC[N]1(CCc1[n]2cccc1)CCN3S(=O)(=O)c1ccc(cc1)C.O1CCCC1
Title of publication	Identification and Characterization of Monoanionic Tripodal Tetradentate Ligand Complexes of Copper(I) and Copper(II) Involved in Halogen Atom Transfer Reactions
Authors of publication	Jocelyn M. Goodwin; Marilyn M. Olmstead; Timothy E. Patten
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	14352 - 14353
a	9.156 ± 0.002 Å
b	10.049 ± 0.003 Å
c	30.571 ± 0.008 Å
α	90°
β	96.566 ± 0.006°
γ	90°
Cell volume	2794.3 ± 1.3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1517
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1266
Goodness-of-fit parameter for all reflections included in the refinement	0.811
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
178902 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/31.	4113133.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113133.cif
65554	2012-09-05	cif/ Adding structures of 4113133 via cif-deposit CGI script.	4113133.cif