Crystallography Open Database

Information card for entry 4106182

Preview

Coordinates	4106182.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 Cl2 Cu N
Calculated formula	C15 H14 Cl2 Cu N
SMILES	c1([N+]2=Cc3ccccc3CC2)ccccc1.Cl[Cu][Cl-]
Title of publication	Mechanistic Studies on a Cu-Catalyzed Aerobic Oxidative Coupling Reaction with N-Phenyl Tetrahydroisoquinoline: Structure of Intermediates and the Role of Methanol As a Solvent
Authors of publication	Ester Böeß; Devarajulu Sureshkumar; Abhishek Sud; Cornelia Wirtz; Christophe Farès; Martin Klußmann
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	8106 - 8109
a	8.7877 ± 0.0004 Å
b	18.0777 ± 0.0011 Å
c	9.095 ± 0.0005 Å
α	90°
β	94.787 ± 0.004°
γ	90°
Cell volume	1439.8 ± 0.14 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0521
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1259
Goodness-of-fit parameter for all reflections included in the refinement	0.919
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4106182.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106182.cif
52973	2012-04-16	../uploads/cif-deposit/cod/cif Adding structures of 4106182 via cif-deposit CGI script.	4106182.cif