Information card for entry 4074319

Structure parameters

• Formula: C19 H21 Fe N O S
• Calculated formula: C19 H21 Fe N O S
• SMILES: [Fe]12345([cH]6[cH]1[cH]2[cH]3[cH]46)(C#[O])=C(C=C(S5)C)N(C)c1c(cccc1C)C
• 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: 12.947 ± 0.003 Å
• b: 16.041 ± 0.004 Å
• c: 17.013 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3533.3 ± 1.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1556
• Residual factor for significantly intense reflections: 0.1156
• Weighted residual factors for significantly intense reflections: 0.1996
• Weighted residual factors for all reflections included in the refinement: 0.2183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.325
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No