Crystallography Open Database

Information card for entry 1564582

Preview

Coordinates	1564582.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H33 Fe N6 O6
Calculated formula	C36 H33 Fe N6 O6
SMILES	[Fe]123([O]=C(c4c(O1)n(nc4C)c1ccccc1)C)([O]=C(c1c(O2)n(nc1C)c1ccccc1)C)[O]=C(c1c(O3)n(nc1C)c1ccccc1)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	9.263 ± 0.0003 Å
b	18.2874 ± 0.0006 Å
c	20.6851 ± 0.0007 Å
α	71.394 ± 0.003°
β	85.959 ± 0.003°
γ	83.585 ± 0.003°
Cell volume	3297.8 ± 0.2 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	0.0723
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1226
Goodness-of-fit parameter for significantly intense reflections	1.3
Goodness-of-fit parameter for all reflections included in the refinement	1.22
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
275434 (current)	2022-05-16	cif/1 Fixing some Z values and formulae	1564582.cif
269022	2021-09-07	cif/ Adding structures of 1564579, 1564580, 1564581, 1564582 via cif-deposit CGI script.	1564582.cif