Crystallography Open Database

Information card for entry 4114242

Preview

Coordinates	4114242.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H45 Cu F6 N7 P
Calculated formula	C27 H45 Cu F6 N7 P
SMILES	[Cu]12=C3N(CCN(CCN4C=1N(C=C4)C(C)(C)C)CCN1C=2N(C=C1)C(C)(C)C)C=CN3C(C)(C)C.[P](F)(F)(F)(F)(F)[F-]
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	9.586 ± 0.004 Å
b	11.901 ± 0.004 Å
c	14.205 ± 0.005 Å
α	95.194 ± 0.006°
β	102.968 ± 0.006°
γ	92.142 ± 0.006°
Cell volume	1570 ± 1 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	0.0438
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0811
Weighted residual factors for all reflections included in the refinement	0.0838
Goodness-of-fit parameter for all reflections included in the refinement	0.967
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.	4114242.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114242.cif
67527	2012-09-27	cif/ Adding structures of 4114242 via cif-deposit CGI script.	4114242.cif