Information card for entry 4078099

Structure parameters

• Formula: C41 H36 Cl5 F6 Fe2 N2 O4 P3 S2
• Calculated formula: C41 H36 Cl5 F6 Fe2 N2 O4 P3 S2
• SMILES: [Fe]1234([Fe]5([S]1CCC[S]25)([N]4=Nc1ccc(Cl)cc1)(C#[O])(C#[O])C#[O])([P](C=C[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].[P](F)(F)(F)(F)(F)[F-].ClCCl.ClCCl
• Title of publication: Reaction of Aryl Diazonium Salts and Diiron(I) Dithiolato Carbonyls: Evidence for Radical Intermediates.
• Authors of publication: Olsen, Matthew T.; Rauchfuss, Thomas B.; Zaffaroni, Riccardo
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 3447 - 3450
• a: 10.6221 ± 0.0003 Å
• b: 22.8457 ± 0.0007 Å
• c: 20.399 ± 0.0005 Å
• α: 90°
• β: 103.046 ± 0.001°
• γ: 90°
• Cell volume: 4822.4 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No