Information card for entry 4079751

Structure parameters

• Formula: C32 H34 Ir N3 O2 S
• Calculated formula: C32 H34 Ir N3 O2 S
• SMILES: [Ir]12345([n]6[nH]c(cc6c6c5cccc6)c5ccccc5)(NS(=O)(=O)c5ccc(cc5)C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: Catalytic Intramolecular Hydroamination with a Bifunctional Iridium Pyrazolato Complex: Substrate Scope and Mechanistic Elucidation
• Authors of publication: Kashiwame, Yohei; Kuwata, Shigeki; Ikariya, Takao
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 23
• Pages of publication: 8444
• a: 22.6347 ± 0.0019 Å
• b: 10.1885 ± 0.0005 Å
• c: 26.0061 ± 0.0016 Å
• α: 90°
• β: 109.959 ± 0.002°
• γ: 90°
• Cell volume: 5637.1 ± 0.7 ų
• Cell temperature: 93.1 K
• Ambient diffraction temperature: 93.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No