Information card for entry 1546823

Structure parameters

• Formula: C19 H29 Cl2 Ir N2 O2
• Calculated formula: C19 H29 Cl2 Ir N2 O2
• SMILES: [Ir]12345(Cl)([N](OC)=C(c6[n]1cccc6)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[Cl-].OC
• 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: 11.7603 ± 0.0011 Å
• b: 12.1239 ± 0.0012 Å
• c: 15.2286 ± 0.0015 Å
• α: 90°
• β: 91.3973 ± 0.0015°
• γ: 90°
• Cell volume: 2170.7 ± 0.4 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 all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No