Crystallography Open Database

Information card for entry 7034537

Preview

Coordinates	7034537.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H17 Cl2 Cu N3 O
Calculated formula	C15 H17 Cl2 Cu N3 O
SMILES	[Cu]12(Cl)(Cl)[n]3c(C[N]2(Cc2[n]1cccc2)CC#C)cccc3.O
Title of publication	Synthesis and characterization of copper(ii) complexes with multidentate ligands as catalysts for the direct hydroxylation of benzene to phenol.
Authors of publication	Wu, Li; Zhong, Wei; Xu, Beibei; Wei, Zhenhong; Liu, Xiaoming
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	17
Pages of publication	8013 - 8020
a	9.268 ± 0.004 Å
b	13.526 ± 0.006 Å
c	13.154 ± 0.006 Å
α	90°
β	97.941 ± 0.006°
γ	90°
Cell volume	1633.2 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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 all reflections	0.0572
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1176
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
180051 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/45.	7034537.cif
138737	2015-06-07	cif/ Updating files of 7034537, 7034538 Original log message: Adding full bibliography for 7034537--7034538.cif.	7034537.cif
134309	2015-03-24	cif/ Adding structures of 7034537, 7034538 via cif-deposit CGI script.	7034537.cif