Information card for entry 7715132

Structure parameters

• Formula: C23 H24 F3 Fe2 N O5 S
• Calculated formula: C23 H24 F3 Fe2 N O5 S
• SMILES: [Fe]123456([Fe]789%10%11%12(C1=O)(C(=[N+](C)C)[CH]7=[C]28CCCC#C)[cH]1[cH]9[cH]%10[cH]%11[cH]%121)(C#[O])[cH]1[cH]6[cH]5[cH]4[cH]31.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Mixed valence triiron complexes from the conjugation of [Fe^IFe^I] and [Fe^II] complexes <i>via</i> intermolecular carbyne/alkyne coupling.
• Authors of publication: Bresciani, Giulio; Ciancaleoni, Gianluca; Zacchini, Stefano; Biancalana, Lorenzo; Pampaloni, Guido; Funaioli, Tiziana; Marchetti, Fabio
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 4299 - 4313
• a: 8.7756 ± 0.0005 Å
• b: 18.6469 ± 0.001 Å
• c: 14.7205 ± 0.0008 Å
• α: 90°
• β: 97.551 ± 0.002°
• γ: 90°
• Cell volume: 2387.9 ± 0.2 ų
• 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.229
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No