Information card for entry 4065622

Structure parameters

• Formula: C33 H33 Fe2 N O6 S
• Calculated formula: C33 H33 Fe2 N O6 S
• SMILES: [Fe]1234567([Fe]89%10%11%12%13([cH]%14[cH]8[cH]9[cH]%10[cH]%11%14)(C5=O)C6([C]%12(=[C]%13(C(=[O]7)N(C)c5c(cccc5C)C)S/C=C\C(=O)OC)C)C#CC(=O)OC)[cH]5[cH]1[cH]2[cH]3[cH]45
• 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: 8.4169 ± 0.0007 Å
• b: 27.247 ± 0.002 Å
• c: 13.4895 ± 0.0011 Å
• α: 90°
• β: 90.015 ± 0.001°
• γ: 90°
• Cell volume: 3093.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No