Information card for entry 7034660

Structure parameters

• Formula: C33 H28 Br Cl Ir N2 P S
• Calculated formula: C33 H28 Br Cl Ir N2 P S
• SMILES: [Ir]12(Br)(Cl)([S](c3c([N]1=Nc1c2cccc1)cccc3)CC=C)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Iridium-mediated C-S bond activation and transformation: organoiridium(iii) thioether, thiolato, sulfinato and thiyl radical compounds. Synthesis, mechanistic, spectral, electrochemical and theoretical aspects.
• Authors of publication: Das, Ujjwal; Ghorui, Tapas; Adhikari, Basab; Roy, Sima; Pramanik, Shuvam; Pramanik, Kausikisankar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 18
• Pages of publication: 8625 - 8639
• a: 10.0719 ± 0.0009 Å
• b: 25.822 ± 0.003 Å
• c: 11.7857 ± 0.0011 Å
• α: 90°
• β: 102.538 ± 0.003°
• γ: 90°
• Cell volume: 2992.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No