Crystallography Open Database

Information card for entry 7113685

Preview

Coordinates	7113685.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cu(II)-BPBA-MeOH
Formula	C16 H23 Cl2 Cu N3 O9
Calculated formula	C17 H24 Cl2 Cu N3 O9
SMILES	[Cu]12([OH]C)[N](Cc3[n]1cccc3)(Cc1[n]2cccc1)C(C)(C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
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	13.7793 ± 0.0005 Å
b	19.3635 ± 0.0006 Å
c	17.3317 ± 0.0007 Å
α	90°
β	106.171 ± 0.002°
γ	90°
Cell volume	4441.4 ± 0.3 Å³
Cell temperature	293.2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for all reflections included in the refinement	0.1001
Goodness-of-fit parameter for all reflections included in the refinement	1.551
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Duplicate of	7104867
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.	7113685.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.	7113685.cif
115204	2014-06-02	cif/ Adding structures of 7113685, 7113686 via cif-deposit CGI script.	7113685.cif