Crystallography Open Database

Information card for entry 4339812

Preview

Coordinates	4339812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H62 Cu F12 N6 O4 P2 S
Calculated formula	C44 H52 Cu F12 N6 O3 P2 S
SMILES	[Cu]12([S](C(C(OC)(c3[n]1c(c(n3C)c1ccccc1)c1ccccc1)c1[n]2c(c(n1C)c1ccccc1)c1ccccc1)(C)C)C)([O]=CN(C)C)[O]=CN(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Tripodal bis(imidazole) thioether copper(I) complexes: mimics of the Cu(M) site of copper hydroxylase enzymes.
Authors of publication	Zhou, Lei; Powell, Douglas; Nicholas, Kenneth M.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	19
Pages of publication	7789 - 7799
a	12.448 ± 0.002 Å
b	28 ± 0.005 Å
c	16.848 ± 0.003 Å
α	90°
β	100.739 ± 0.005°
γ	90°
Cell volume	5769.4 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.0674
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1133
Weighted residual factors for all reflections included in the refinement	0.1193
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
179501 (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 4/33/98.	4339812.cif
117559	2014-06-15	cif/ Adding structures of 4339812 via cif-deposit CGI script.	4339812.cif