Crystallography Open Database

Information card for entry 7113686

Preview

Coordinates	7113686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 Cl2 Cu N6 O8
Calculated formula	C22 H21 Cl2 Cu N6 O8
SMILES	[Cu]123([N](Cc4[n]1cccc4)(Cc1[n]2cccc1)Cc1[n]3cccc1)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC
Title of publication	Construction of a square-planar hydroperoxo-copper(II) complex inducing a higher catalytic reactivity
Authors of publication	Fujii, Tatsuya; Naito, Asako; Yamaguchi, Syuhei; Wada, Akira; Funahashi, Yasuhiro; Jitsukawa, Koichiro; Nagatomo, Shigenori; Kitagawa, Teizo; Masuda, Hideki
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	21
Pages of publication	2700 - 2701
a	14.533 ± 0.003 Å
b	10.839 ± 0.003 Å
c	34.456 ± 0.008 Å
α	90°
β	92.08 ± 0.004°
γ	90°
Cell volume	5424 ± 2 Å³
Cell temperature	173.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.052
Weighted residual factors for all reflections included in the refinement	0.135
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Duplicate of	7104868
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210675 (current)	2018-09-09	cif/7/ Updating bibliography in entries 7104867-7104868, 7113685-7113686. Marking entries 7113685-7113686 as duplicates of entries 7104867-7104868.	7113686.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7113686.cif
120738	2014-07-24	cif/7 Fixing Z values and formulae	7113686.cif
115204	2014-06-02	cif/ Adding structures of 7113685, 7113686 via cif-deposit CGI script.	7113686.cif