Information card for entry 4320157

Structure parameters

• Formula: C34 H42 B F4 Ir3 N2 S4
• Calculated formula: C34 H42 B F4 Ir3 N2 S4
• SMILES: [Ir]13456([S]2[Ir]789%10([S](c%11[n]3c(S1)ccc%11)[Ir]13%11(Sc%12[n]8c2ccc%12)[CH]2=[CH]1CC[CH]3=[CH]%11CC2)[CH]1=[CH]9CC[CH]%10=[CH]7CC1)[CH]1=[CH]4CC[CH]5=[CH]6CC1.[B](F)(F)(F)[F-]
• Title of publication: Synthesis of Paramagnetic Tetranuclear Rhodium and Iridium Complexes with the 2,6-Pyridinedithiolate Ligand. Redox-Induced Degradation to Diamagnetic Triiridium Compounds
• Authors of publication: Miguel A. Casado; Jesús J. Pérez-Torrente; José A. López; Miguel A. Ciriano; Pablo J. Alonso; Fernando J. Lahoz; Luis A. Oro
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 4785 - 4792
• a: 7.9234 ± 0.0009 Å
• b: 22.002 ± 0.004 Å
• c: 19.786 ± 0.003 Å
• α: 90°
• β: 96.395 ± 0.014°
• γ: 90°
• Cell volume: 3427.8 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0467
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No