Information card for entry 1546824

Structure parameters

• Formula: C19 H25 B Cl F4 Ir N2 O2
• Calculated formula: C19 H25 B Cl F4 Ir N2 O2
• SMILES: [Ir]12345(Cl)([NH]=C(c6[n]1cccc6)COC(=O)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.[B](F)(F)(F)[F-]
• Title of publication: Direct transformation of 2-acetylpyridine oxime esters into α-oxygenated imines in an Ir( <scp>iii</scp> ) complex
• Authors of publication: Takahashi, Hiroyuki; Kodama, Shintaro; Ishii, Youichi
• Journal of publication: Dalton Transactions
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 36
• Pages of publication: 12032 - 12035
• a: 7.543 ± 0.001 Å
• b: 12.7445 ± 0.0017 Å
• c: 22.732 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2185.3 ± 0.5 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No