Information card for entry 4079747

Structure parameters

• Formula: C27.5 H34.25 B F4 N O0.63
• Calculated formula: C27.5 H33 B F4 N O0.625
• 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: 14.6348 ± 0.0017 Å
• b: 25.776 ± 0.003 Å
• c: 13.8 ± 0.0016 Å
• α: 90°
• β: 90.064 ± 0.002°
• γ: 90°
• Cell volume: 5205.7 ± 1 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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 significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No