Information card for entry 4064913

Structure parameters

• Formula: C27 H22 Fe2 O3 S
• Calculated formula: C27 H22 Fe2 O3 S
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]162345(C#[O])C(=O)[Fe]23456([cH]6[cH]5[cH]4[cH]3[cH]26)(C#[O])C1C(c1ccccc1)Sc1ccccc1
• Title of publication: Reversible Reductive Dimerization of Diiron μ-Vinyl Complex via C‒C Coupling: Characterization and Reactivity of the Intermediate Radical Species
• Authors of publication: Boni, Adriano; Funaioli, Tiziana; Marchetti, Fabio; Pampaloni, Guido; Pinzino, Calogero; Zacchini, Stefano
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 15
• Pages of publication: 4115
• a: 18.936 ± 0.015 Å
• b: 8.902 ± 0.005 Å
• c: 14.751 ± 0.009 Å
• α: 90°
• β: 112.461 ± 0.008°
• γ: 90°
• Cell volume: 2298 ± 3 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: 0.1563
• Residual factor for significantly intense reflections: 0.1195
• Weighted residual factors for significantly intense reflections: 0.2948
• Weighted residual factors for all reflections included in the refinement: 0.3114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.868
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No