Information card for entry 4065621

Structure parameters

• Formula: C25 H27 Cl2 Fe2 N O6 Se
• Calculated formula: C25 H27 Cl2 Fe2 N O6 Se
• SMILES: [Fe]123456([Fe]789%10%11([cH]%12[cH]%11[cH]9[cH]8[cH]7%12)(C5=O)C6(c5c([N]%10(C)C)c(c([se]5)C(=O)OC)C(=O)OC)C)([cH]5[cH]4[cH]3[cH]2[cH]15)C#[O].C(Cl)Cl
• Title of publication: Addition of Alkynes to Zwitterionic μ-Vinyliminium Diiron Complexes: New Selenophene (Thiophene) and Vinyl Chalcogenide Functionalized Bridging Ligands
• Authors of publication: Busetto, Luigi; Marchetti, Fabio; Renili, Filippo; Zacchini, Stefano; Zanotti, Valerio
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 7
• Pages of publication: 1797
• a: 8.8137 ± 0.0011 Å
• b: 24.972 ± 0.003 Å
• c: 12.8501 ± 0.0016 Å
• α: 90°
• β: 104.709 ± 0.002°
• γ: 90°
• Cell volume: 2735.6 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0476
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No