Crystallography Open Database

Information card for entry 4114244

Preview

Coordinates	4114244.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H39 Br Cu N7
Calculated formula	C36 H39 Br Cu N7
SMILES	[Cu]123[N](CCN4C=3N(Cc3ccccc3)C=C4)(CCN3C=2N(C=C3)Cc2ccccc2)CCN2C=1N(Cc1ccccc1)C=C2.[Br-]
Title of publication	Copper Complexes of Nitrogen-Anchored Tripodal N-Heterocyclic Carbene Ligands
Authors of publication	Xile Hu; Ingrid Castro-Rodriguez; Karsten Meyer
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	12237 - 12245
a	14.131 ± 0.004 Å
b	20.193 ± 0.006 Å
c	20.713 ± 0.006 Å
α	116.583 ± 0.005°
β	98.521 ± 0.005°
γ	98.861 ± 0.005°
Cell volume	5062 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0732
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0869
Weighted residual factors for all reflections included in the refinement	0.1015
Goodness-of-fit parameter for all reflections included in the refinement	0.932
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
178913 (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 4/11/42.	4114244.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114244.cif
67529	2012-09-27	cif/ Adding structures of 4114244 via cif-deposit CGI script.	4114244.cif