Information card for entry 4063829

Structure parameters

• Formula: C31 H42 Ir N O S
• Calculated formula: C31 H42 Ir N O S
• SMILES: [Ir]12345(N(c6c(O1)c(cc(c6)C(C)(C)C)C(C)(C)C)c1ccccc1SC)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• 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: 10.7134 ± 0.0001 Å
• b: 22.2774 ± 0.0003 Å
• c: 13.2353 ± 0.0002 Å
• α: 90°
• β: 113.096 ± 0.001°
• γ: 90°
• Cell volume: 2905.64 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0397
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No