Crystallography Open Database

Information card for entry 1564580

Preview

Coordinates	1564580.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 Cu N4 O4
Calculated formula	C24 H22 Cu N4 O4
SMILES	C1(c2c(nn(c2O[Cu]2([O]=1)[O]=C(c1c(nn(c1O2)c1ccccc1)C)C)c1ccccc1)C)C
Title of publication	Synthesis and characterization of a series of acylpyrazolone transition metal complexes: Crystal structures and catalytic performance in the epoxidation of cyclooctene
Authors of publication	Hasanzadeh Esfahani, Maryam; Behzad, Mahdi; Dusek, Michal; Kucerakova, Monika
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	508
Pages of publication	119637
a	6.4811 ± 0.0003 Å
b	7.1952 ± 0.0003 Å
c	11.4811 ± 0.0009 Å
α	93.54 ± 0.005°
β	97.432 ± 0.006°
γ	96.561 ± 0.004°
Cell volume	525.83 ± 0.05 Å³
Cell temperature	95 ± 0.1 K
Ambient diffraction temperature	95 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0534
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.1219
Goodness-of-fit parameter for significantly intense reflections	1.39
Goodness-of-fit parameter for all reflections included in the refinement	1.4
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269022 (current)	2021-09-07	cif/ Adding structures of 1564579, 1564580, 1564581, 1564582 via cif-deposit CGI script.	1564580.cif