Crystallography Open Database

Information card for entry 4332252

Preview

Coordinates	4332252.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Cu[1-(3-[1,10]phenanthrolin-2-yl-phenyl)- 3-(4-trifluoromethyl-phenyl)-urea]2Cl
Formula	C52 H34 Cl Cu F6 N8 O2
Calculated formula	C52 H34 Cl Cu F6 N8 O2
SMILES	[Cu]12([n]3cccc4ccc5ccc([n]1c5c34)c1cc(ccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F)[n]1cccc3ccc4ccc([n]2c4c13)c1cc(ccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F.[Cl-]
Title of publication	Metal-Controlled Assembly and Selectivity of a Urea-Based Anion Receptor
Authors of publication	Amendola, Valeria; Boiocchi, Massimo; Colasson, Benoît; Fabbrizzi, Luigi
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	16
Pages of publication	6138 - 6147
a	15.412 ± 0.005 Å
b	25.957 ± 0.005 Å
c	25.514 ± 0.003 Å
α	90°
β	107.579 ± 0.013°
γ	90°
Cell volume	9730 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.1078
Residual factor for significantly intense reflections	0.0928
Weighted residual factors for significantly intense reflections	0.224
Weighted residual factors for all reflections included in the refinement	0.2341
Goodness-of-fit parameter for all reflections included in the refinement	1.161
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179425 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/22.	4332252.cif
98190	2014-01-29	cif/ Adding structures of 4332252 via cif-deposit CGI script.	4332252.cif