Crystallography Open Database

Information card for entry 7709264

Preview

Coordinates	7709264.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H31 F6 Fe N5 O9 S2
Calculated formula	C33 H31 F6 Fe N5 O9 S2
SMILES	[Fe]1234([n]5c6ccccc6ccc5C[N]4(Cc4[n]1c1c(cc4)cccc1)C(c1[n]3cccc1)c1[n]2cccc1)[OH2].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.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	13.0414 ± 0.001 Å
b	13.187 ± 0.0009 Å
c	21.1873 ± 0.0019 Å
α	90°
β	94.15 ± 0.008°
γ	90°
Cell volume	3634.2 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1067
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.1652
Weighted residual factors for all reflections included in the refinement	0.1945
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
271948 (current)	2022-01-08	cif/ Adding structures of 7709261, 7709262, 7709263, 7709264, 7709265, 7709266 via cif-deposit CGI script.	7709264.cif