Crystallography Open Database

Information card for entry 4310457

Preview

Coordinates	4310457.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	closed ring isomer of 1-(2-methyl-5-phenyl-3-thienyl)-2-(2-methyl-5-pyridyl-3-thienyl) -3,3,4,4,5,5-hexafluorocyclopentene bis(hexafluoroacetylacetonato)copper(II) complex
Formula	C62 H36 Cu F24 N2 O4 S4
Calculated formula	C62 H36 Cu F24 N2 O4 S4
SMILES	[C@]12(C(=C3C(C(C(C3=C3[C@]2(C)SC(=C3)c2cc[n](cc2)[Cu]23([n]4ccc(C5=CC6=C7C(=C8[C@@](SC(=C8)c8ccccc8)([C@@]6(S5)C)C)C(C(C7(F)F)(F)F)(F)F)cc4)(OC(=CC(=[O]2)C(F)(F)F)C(F)(F)F)OC(=CC(=[O]3)C(F)(F)F)C(F)(F)F)(F)F)(F)F)(F)F)C=C(S1)c1ccccc1)C
Title of publication	Photochromism of Metal Complexes Composed of Diarylethene Ligands and Zn(II), Mn(II), and Cu(II) Hexafluoroacetylacetonates
Authors of publication	Kenji Matsuda; Kohsuke Takayama; Masahiro Irie
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	482 - 489
a	9.796 ± 0.003 Å
b	12.692 ± 0.003 Å
c	24.549 ± 0.006 Å
α	90°
β	90.605 ± 0.005°
γ	90°
Cell volume	3052 ± 1.4 Å³
Cell temperature	146 ± 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	0.1282
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1353
Goodness-of-fit parameter for all reflections included in the refinement	0.974
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
179143 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/04.	4310457.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310457.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310457.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4310457.cif
1945	2010-11-07	../uploads/cif-deposit/cod/cif Adding structures of 4310457 via cif-deposit CGI script.	4310457.cif