Crystallography Open Database

Information card for entry 7709261

Preview

Coordinates	7709261.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H28 Cl2 Fe N6 O8
Calculated formula	C33 H28 Cl2 Fe N6 O8
SMILES	[Fe]1234([N](Cc5[n]4c4ccccc4cc5)(Cc4[n]1c1c(cc4)cccc1)C(c1[n]3cccc1)c1[n]2cccc1)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Hydrogen-atom and oxygen-atom transfer reactivities of iron(iv)-oxo complexes of quinoline-substituted pentadentate ligands
Authors of publication	Munshi, Sandip; Sinha, Arup; Yiga, Solomon; Banerjee, Sridhar; Singh, Reena; Hossain, Md. Kamal; Haukka, Matti; Valiati, Andrei Felipe; Huelsmann, Ricardo Dagnoni; Martendal, Edmar; Peralta, Rosely; Xavier, Fernando; Wendt, Ola F.; Paine, Tapan K.; Nordlander, Ebbe
Journal of publication	Dalton Transactions
Year of publication	2022
a	11.758 ± 0.002 Å
b	11.781 ± 0.003 Å
c	13.237 ± 0.003 Å
α	78.686 ± 0.007°
β	74.91 ± 0.007°
γ	66.246 ± 0.007°
Cell volume	1611.7 ± 0.6 Å³
Cell temperature	100.07 K
Ambient diffraction temperature	100.07 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1048
Residual factor for significantly intense reflections	0.0927
Weighted residual factors for significantly intense reflections	0.2466
Weighted residual factors for all reflections included in the refinement	0.2581
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
271948 (current)	2022-01-08	cif/ Adding structures of 7709261, 7709262, 7709263, 7709264, 7709265, 7709266 via cif-deposit CGI script.	7709261.cif