Crystallography Open Database

Information card for entry 4111613

Preview

Coordinates	4111613.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H70 Cl2 Cu2 N12 O10
Calculated formula	C64 H68 Cl2 Cu2 N12 O10
SMILES	C1c2cn(c(c3ccccc3)[n]2[Cu]23([N]1(Cc1[n]2c(n(c1)C)c1ccccc1)Cc1ccccc1)O[Cu]12([N](Cc4cn(c(c5ccccc5)[n]14)C)(Cc1[n]2c(n(c1)C)c1ccccc1)Cc1ccccc1)O3)C.N#CCC.[O-]Cl(=O)(=O)=O.N#CCC.[O-]Cl(=O)(=O)=O
Title of publication	Synthesis and Reactivity of a (μ-1,1-Hydroperoxo)(μ-hydroxo)dicopper(II) Complex: Ligand Hydroxylation by a Bridging Hydroperoxo Ligand
Authors of publication	Kyosuke Itoh; Hideki Hayashi; Hideki Furutachi; Takahiro Matsumoto; Shigenori Nagatomo; Takehiko Tosha; Shoichi Terada; Shuhei Fujinami; Masatatsu Suzuki; Teizo Kitagawa
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	5212 - 5223
a	11.163 ± 0.002 Å
b	12.857 ± 0.002 Å
c	13.13 ± 0.003 Å
α	71.78 ± 0.03°
β	84.6 ± 0.03°
γ	64.95 ± 0.03°
Cell volume	1620 ± 0.7 Å³
Cell temperature	123.2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for all reflections included in the refinement	0.0757
Goodness-of-fit parameter for all reflections included in the refinement	1.469
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4111613.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111613.cif
63214	2012-07-19	cif/ Adding structures of 4111613 via cif-deposit CGI script.	4111613.cif