Crystallography Open Database

Information card for entry 4339814

Preview

Coordinates	4339814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H36 Cu F6 N4 O2 P S
Calculated formula	C38 H36 Cu F6 N4 O2 P S
SMILES	[Cu]12([S](C(C(c3[n]1c(c(n3C)c1ccccc1)c1ccccc1)(O)c1n(c(c([n]21)c1ccccc1)c1ccccc1)C)(C)C)C)C#[O].[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	13.066 ± 0.002 Å
b	14.065 ± 0.002 Å
c	20.789 ± 0.003 Å
α	90°
β	100.227 ± 0.005°
γ	90°
Cell volume	3759.8 ± 1 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0495
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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.	4339814.cif
117561	2014-06-15	cif/ Adding structures of 4339814 via cif-deposit CGI script.	4339814.cif