Crystallography Open Database

Information card for entry 7712725

Preview

Coordinates	7712725.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H34 F3 Fe2 N O6 S
Calculated formula	C31 H34 F3 Fe2 N O6 S
SMILES	[Fe]12345(C#[O])(C(=O)[Fe]6789%10%11(C(=[N+](C)c%12ccc(OC)cc%12)[CH]6=[C]17CC1CCCCC1)[cH]1[cH]8[cH]9[cH]%10[cH]%111)[cH]1[cH]5[cH]4[cH]3[cH]21.C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	The Beneficial Effect of Cyclohexyl Substituent on the In Vitro Anticancer Activity of Diiron Vinyliminium Complexes
Authors of publication	Benetti, Sara; Dalla Pozza, Maria; Biancalana, Lorenzo; Zacchini, Stefano; Gasser, Gilles; Marchetti, Fabio
Journal of publication	Dalton Transactions
Year of publication	2023
a	9.215 ± 0.0014 Å
b	25.306 ± 0.004 Å
c	13.712 ± 0.002 Å
α	90°
β	107.023 ± 0.005°
γ	90°
Cell volume	3057.5 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0974
Residual factor for significantly intense reflections	0.0772
Weighted residual factors for significantly intense reflections	0.1463
Weighted residual factors for all reflections included in the refinement	0.1534
Goodness-of-fit parameter for all reflections included in the refinement	1.245
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
282358 (current)	2023-04-05	cif/ Adding structures of 7712723, 7712724, 7712725 via cif-deposit CGI script.	7712725.cif