Information card for entry 7034659

Structure parameters

• Formula: C49 H40 Cl3 Ir N2 O2 P2 S
• Calculated formula: C49 H40 Cl3 Ir N2 O2 P2 S
• 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: 15.3746 ± 0.0018 Å
• b: 18.42 ± 0.002 Å
• c: 17.336 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4909.6 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No