Crystallography Open Database

Information card for entry 7705277

Preview

Coordinates	7705277.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H38 Cl Cu N6 O4
Calculated formula	C48 H38 Cl Cu N6 O4
SMILES	c1(ccccc1)C(c1ccccc1)=[N]1N(c2ccccc2)c2cccc[n]2[Cu]21[N](=C(c1ccccc1)c1ccccc1)N(c1ccccc1)c1cccc[n]21.[O-]Cl(=O)(=O)=O
Title of publication	Cu(I) complexes obtained <i>via</i> spontaneous reduction of Cu(II) complexes supported by designed bidentate ligands: bioinspired Cu(I) based catalysts for aromatic hydroxylation.
Authors of publication	Kumari, Sheela; Muthuramalingam, Sethuraman; Dhara, Ashish Kumar; Singh, U. P.; Mayilmurugan, Ramasamy; Ghosh, Kaushik
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	39
Pages of publication	13829 - 13839
a	12.3221 ± 0.0003 Å
b	18.2014 ± 0.0006 Å
c	18.6062 ± 0.0006 Å
α	90°
β	97.754 ± 0.003°
γ	90°
Cell volume	4134.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0823
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1107
Weighted residual factors for all reflections included in the refinement	0.1241
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
258820 (current)	2020-11-06	cif/ Updating files of 7705277 Original log message: Adding full bibliography for 7705277.cif.	7705277.cif
255678	2020-08-27	cif/ Adding structures of 7705277 via cif-deposit CGI script.	7705277.cif