Information card for entry 1507462

Structure parameters

• Formula: C25 H30 Cl4 Ir N O
• Calculated formula: C25 H30 Cl4 Ir N O
• SMILES: [Ir]12345(Cl)(OCC([NH2]1)(c1ccccc1)c1ccccc1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.ClC(Cl)Cl
• Title of publication: Mild and Chemoselective Synthesis of Lactones from Diols Using a Novel Metal−Ligand Bifunctional Catalyst
• Authors of publication: Suzuki, Takeyuki; Morita, Kenji; Tsuchida, Mika; Hiroi, Kunio
• Journal of publication: Organic Letters
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 14
• Pages of publication: 2361
• a: 13.2705 ± 0.0006 Å
• b: 12.1408 ± 0.0005 Å
• c: 15.91 ± 0.001 Å
• α: 90°
• β: 97.531 ± 0.002°
• γ: 90°
• Cell volume: 2541.2 ± 0.2 ų
• Cell temperature: 103.1 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: 0.029
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No