Information card for entry 4074316

Structure parameters

• Formula: C25 H25 Fe2 N O2 Se
• Calculated formula: C25 H25 Fe2 N O2 Se
• SMILES: [Fe]123456([Fe]789%10%11%12([cH]%13[cH]7[cH]8[cH]9[cH]%10%13)(C5=O)C6([C]%11(=[Se])C=%12N(C)c5c(cccc5C)C)C)([cH]5[cH]1[cH]2[cH]3[cH]45)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: 8.3952 ± 0.0017 Å
• b: 8.8375 ± 0.0018 Å
• c: 17.233 ± 0.003 Å
• α: 76.57 ± 0.03°
• β: 82.09 ± 0.03°
• γ: 61.98 ± 0.03°
• Cell volume: 1097.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No