Information card for entry 4063830

Structure parameters

• Formula: C32 H44 Cl2 F6 Ir N O P S
• Calculated formula: C32 H44 Cl2 F6 Ir N O P S
• SMILES: [Ir]123456([S](c7c(N1c1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)cccc7)C)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Reversible Intramolecular Single-Electron Oxidative Addition Involving a Hemilabile Noninnocent Ligand
• Authors of publication: Hübner, Ralph; Weber, Sebastian; Strobel, Sabine; Sarkar, Biprajit; Záliš, Stanislav; Kaim, Wolfgang
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 6
• Pages of publication: 1414
• a: 9.6785 ± 0.0001 Å
• b: 11.666 ± 0.0004 Å
• c: 31.0905 ± 0.0017 Å
• α: 90°
• β: 96.01°
• γ: 90°
• Cell volume: 3491.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0882
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No