Information card for entry 4079752

Structure parameters

• Formula: C43 H46 Ir N3
• Calculated formula: C43 H46 Ir N3
• SMILES: [Ir]12345(n6nc(cc6c6c5cccc6)c5ccccc5)([NH]5C(CC(C5)(c5ccccc5)c5ccccc5)(C)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: 14.519 ± 0.003 Å
• b: 14.841 ± 0.003 Å
• c: 15.945 ± 0.003 Å
• α: 90°
• β: 98.164 ± 0.003°
• γ: 90°
• Cell volume: 3401 ± 1.2 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 4
• 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: 0.0261
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No