Information card for entry 7712724

Structure parameters

• Formula: C31 H34 Cl2 F3 Fe2 N O6 S
• Calculated formula: C31 H34 Cl2 F3 Fe2 N O6 S
• SMILES: [Fe]12345(C#[O])(C(=O)[Fe]6789%10%11(C(=[N+](C)C%12CCCCC%12)[CH]6=[C]17c1ccc(OC)cc1)[cH]1[cH]%11[cH]%10[cH]9[cH]81)[cH]1[cH]5[cH]4[cH]3[cH]21.C(F)(F)(F)S(=O)(=O)[O-].C(Cl)Cl
• 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: 12.127 ± 0.003 Å
• b: 14.583 ± 0.003 Å
• c: 19.147 ± 0.004 Å
• α: 90°
• β: 102.868 ± 0.006°
• γ: 90°
• Cell volume: 3301.1 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.2026
• Residual factor for significantly intense reflections: 0.1418
• Weighted residual factors for significantly intense reflections: 0.2733
• Weighted residual factors for all reflections included in the refinement: 0.3018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.253
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No