Crystallography Open Database

Information card for entry 4081647

Preview

Coordinates	4081647.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H34 Cu F18 N8 P3
Calculated formula	C38 H34 Cu F18 N8 P3
SMILES	[Cu]12([n]3c4c5c(ccc[n]15)ccc4ccc3[n+]1c(C)n(cc1)CC=C)[n]1c3c4c(ccc[n]24)ccc3ccc1[n+]1ccn(c1C)CC=C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Dinuclear Copper(I) Complexes of Phenanthrolinyl-Functionalized NHC Ligands
Authors of publication	Liu, Bo; Chen, Congyan; Zhang, Yuejiao; Liu, Xiaolong; Chen, Wanzhi
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	19
Pages of publication	5451
a	15.1997 ± 0.0012 Å
b	21.2891 ± 0.0015 Å
c	14.0955 ± 0.0011 Å
α	90°
β	94.871 ± 0.007°
γ	90°
Cell volume	4544.7 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1751
Residual factor for significantly intense reflections	0.1126
Weighted residual factors for significantly intense reflections	0.3
Weighted residual factors for all reflections included in the refinement	0.3473
Goodness-of-fit parameter for all reflections included in the refinement	1.392
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
178705 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/16.	4081647.cif
89777	2013-11-10	cif/ Adding structures of 4081635, 4081636, 4081637, 4081638, 4081639, 4081640, 4081641, 4081642, 4081643, 4081644, 4081645, 4081646, 4081647, 4081648 via cif-deposit CGI script.	4081647.cif