Crystallography Open Database

Information card for entry 7709265

Preview

Coordinates	7709265.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H26 B2 F8 Fe N6
Calculated formula	C29 H26 B2 F8 Fe N6
SMILES	[Fe]1234([n]5ccccc5C[N]2(Cc2[n]4c4c(cc2)cccc4)C(c2[n]1cccc2)c1[n]3cccc1)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
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	10.6887 ± 0.0002 Å
b	15.5556 ± 0.0003 Å
c	21.2702 ± 0.0005 Å
α	90°
β	96.547 ± 0.002°
γ	90°
Cell volume	3513.51 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0749
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1533
Weighted residual factors for all reflections included in the refinement	0.1663
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	7709265.cif