Information card for entry 4071885

Structure parameters

• Formula: C34 H34 Fe2 N2 O2
• Calculated formula: C34 H34 Fe2 N2 O2
• SMILES: [Fe]123456([Fe]789%10%11([cH]%13[cH]7[cH]8[cH]9[cH]%10%13)(C5=O)C6(C(C=%11N(C)c5c(cccc5C)C)=C=Nc5c(cccc5C)C)C)([cH]5[cH]4[cH]3[cH]2[cH]15)C#[O]
• Title of publication: Addition of Isocyanides at Diiron μ-Vinyliminium Complexes: Synthesis of Novel Ketenimine−Bis(alkylidene) Complexes
• Authors of publication: Busetto, Luigi; Marchetti, Fabio; Zacchini, Stefano; Zanotti, Valerio
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 19
• Pages of publication: 5058
• a: 15.125 ± 0.003 Å
• b: 12.884 ± 0.003 Å
• c: 15.943 ± 0.003 Å
• α: 90°
• β: 106.24 ± 0.03°
• γ: 90°
• Cell volume: 2982.9 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0763
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1426
• 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