Information card for entry 4083932

Structure parameters

• Common name: Fe-DMSO-OTf
• Formula: C25 H31 F3 Fe N2 O5 S2
• Calculated formula: C25 H31 F3 Fe N2 O5 S2
• SMILES: [Fe]12345(=C6N(C(C[c]71[c]2([c]3([c]4([c]57C)C)C)C)c1ccccc1)C=CN6C)([S](=O)(C)C)C#[O].S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Cationic Half-Sandwich Iron(II) and Iron(III) Complexes with N-Heterocyclic Carbene Ligands
• Authors of publication: Cardoso, João M. S.; Fernandes, Ana; Cardoso, Bernardo de P.; Carvalho, Maria Deus; Ferreira, Liliana P.; Calhorda, Maria José; Royo, Beatriz
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 20
• Pages of publication: 5670
• a: 11.9364 ± 0.0004 Å
• b: 13.6834 ± 0.0004 Å
• c: 16.5537 ± 0.0005 Å
• α: 90°
• β: 90.471 ± 0.002°
• γ: 90°
• Cell volume: 2703.63 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0533
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No