Crystallography Open Database

Information card for entry 7043223

Preview

Coordinates	7043223.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H43 Cl2 Cu N2 O6
Calculated formula	C33 H43 Cl2 Cu N2 O6
SMILES	[Cu]12(Oc3c(C[N]1(Cc1[n]2cccc1)Cc1cccc(c1O)C(C)(C)C)cccc3C(C)(C)C)OC(=O)C.O=C([O-])C.ClCCl
Title of publication	The roles of the phenol groups and auxiliary ligand of copper(II) complexes with tetradentate ligands in aerobic oxidation of benzyl alcohol
Authors of publication	Zhan, Guangli; Zhong, Wei; Wei, Zhenhong; Liu, Zhenzhen; Liu, Xiaoming
Journal of publication	Dalton Trans.
Year of publication	2017
a	8.8818 ± 0.0006 Å
b	13.1134 ± 0.0012 Å
c	15.0612 ± 0.0011 Å
α	86.369 ± 0.007°
β	84.135 ± 0.006°
γ	87.885 ± 0.006°
Cell volume	1740.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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 all reflections	0.0702
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1069
Weighted residual factors for all reflections included in the refinement	0.1191
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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