Crystallography Open Database

Information card for entry 4114243

Preview

Coordinates	4114243.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H61.5 Cu3 F18 N16.5 P3
Calculated formula	C40 H60 Cu3 F18 N16 P3
SMILES	[Cu]12[N](CCN3C(N(C=C3)C)=[Cu]=C3N(CC[N]45[Cu](=C6N(CC4)C=CN6C)=C4N(CC5)C=CN4C)C=CN3C)(CCN3C=1N(C=C3)C)CCN1C=2N(C=C1)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC
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	11.6256 ± 0.0018 Å
b	12.2828 ± 0.0019 Å
c	21.027 ± 0.003 Å
α	89.234 ± 0.003°
β	78.523 ± 0.003°
γ	71.615 ± 0.002°
Cell volume	2788.4 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0853
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.1407
Weighted residual factors for all reflections included in the refinement	0.1471
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4114243.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114243.cif
67528	2012-09-27	cif/ Adding structures of 4114243 via cif-deposit CGI script.	4114243.cif