Information card for entry 4074317

Structure parameters

• Formula: C25 H25 Fe2 N O3
• Calculated formula: C25 H25 Fe2 N O3
• SMILES: [Fe]123456([Fe]789%10%11%12([cH]%13[cH]%10[cH]9[cH]8[cH]7%13)(C5=O)C6([C]%11(=O)C=%12N(C)c5c(cccc5C)C)C)([cH]5[cH]4[cH]3[cH]2[cH]15)C#[O]
• Title of publication: Unprecedented Zwitterionic Iminium−Chalcogenide Bridging Ligands in Diiron Complexes
• Authors of publication: Busetto, Luigi; Marchetti, Fabio; Zacchini, Stefano; Zanotti, Valerio
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 20
• Pages of publication: 4808
• a: 10.498 ± 0.002 Å
• b: 13.149 ± 0.003 Å
• c: 16.805 ± 0.003 Å
• α: 90°
• β: 101.91 ± 0.03°
• γ: 90°
• Cell volume: 2269.8 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0665
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No