Crystallography Open Database

Information card for entry 1564579

Preview

Coordinates	1564579.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H36 Mn N6 O6
Calculated formula	C30 H36 Mn N6 O6
SMILES	c12c(C)nn(c1O[Mn]1([O]=CN(C)C)([O]=C2C)([O]=C(c2c(C)nn(c2O1)c1ccccc1)C)[O]=CN(C)C)c1ccccc1
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	8.7828 ± 0.0003 Å
b	17.1305 ± 0.0006 Å
c	9.9907 ± 0.0003 Å
α	90°
β	102.028 ± 0.003°
γ	90°
Cell volume	1470.14 ± 0.09 Å³
Cell temperature	119.96 ± 0.13 K
Ambient diffraction temperature	119.96 K
Number of distinct elements	5
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	0.0272
Residual factor for significantly intense reflections	0.0245
Weighted residual factors for significantly intense reflections	0.0721
Weighted residual factors for all reflections included in the refinement	0.0739
Goodness-of-fit parameter for significantly intense reflections	1.44
Goodness-of-fit parameter for all reflections included in the refinement	1.42
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.	1564579.cif