Information card for entry 7715133

Structure parameters

• Formula: C20 H17 Fe N O2
• Calculated formula: C20 H17 Fe N O2
• SMILES: [Fe]12345(C#[O])(C(=[N+](C)C)C=C(C1=O)c1ccc(cc1)C#C)[cH]1[cH]2[cH]3[cH]4[cH]51
• 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: 8.0498 ± 0.0013 Å
• b: 15.316 ± 0.003 Å
• c: 13.65 ± 0.002 Å
• α: 90°
• β: 100.963 ± 0.01°
• γ: 90°
• Cell volume: 1652.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.033
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No