Information card for entry 4065623

Structure parameters

• Formula: C29 H34 Fe2 N2 O6 Se
• Calculated formula: C29 H34 Fe2 N2 O6 Se
• SMILES: [Fe]123456([Fe]789%10([cH]%11[cH]%10[cH]9[cH]8[cH]7%11)(C5=O)(C6(C)c5c(c(c([se]5)C(=O)OC)C(=O)OC)N(C)C)[N]#CC(C)(C)C)([cH]5[cH]4[cH]3[cH]2[cH]15)C#[O]
• 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: 9.3836 ± 0.0013 Å
• b: 17.76 ± 0.002 Å
• c: 18.128 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3021.1 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No