Crystallography Open Database

Information card for entry 4308123

Preview

Coordinates	4308123.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H71 B2 Cu2 F48 N8 O2
Calculated formula	C90 H71 B2 Cu2 F48 N8 O2
SMILES	[Cu]12[N](C)(C)CCC[NH]1CCCN2Cc1cc(cc(N(=O)=O)c1)C=[N]1[Cu]2([NH](CCC1)CCC[N]2(C)C)[N]#CC.FC(c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(F)F.c1(cc(cc(c1)C(F)(F)F)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Title of publication	Fast O2 Binding at Dicopper Complexes Containing Schiff-Base Dinucleating Ligands
Authors of publication	Anna Company; Laura Gómez; Rubén Mas-Ballesté; Ivan V. Korendovych; Xavi Ribas; Albert Poater; Teodor Parella; Xavier Fontrodona; Jordi Benet-Buchholz; Miquel Solà; Que, Jr., Lawrence; Elena V. Rybak-Akimova; Miquel Costas
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	4997 - 5012
a	18.108 ± 0.003 Å
b	18.952 ± 0.003 Å
c	55.483 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	19041 ± 6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.2574
Residual factor for significantly intense reflections	0.1199
Weighted residual factors for significantly intense reflections	0.2909
Weighted residual factors for all reflections included in the refinement	0.3706
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
301836 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure.	4308123.cif
179119	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/81.	4308123.cif
120081	2014-07-11	Adding DOIs to range 4/30 structures.	4308123.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308123.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.	4308123.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4308123.cif