Information card for entry 4109418

Structure parameters

• Formula: C25 H32 B Ir N6 O3
• Calculated formula: C25 H32 B Ir N6 O3
• SMILES: [Ir]123(OC(=O)C3)([n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)C#[O].c1(ccccc1)C
• Title of publication: Transition Metal Migration upon Attempting the Wolff Rearrangement of an Ir(III) Five-Membered Metallacycle
• Authors of publication: Margarita Gómez; Margarita Paneque; Manuel L. Poveda; Eleuterio Alvarez
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 6092 - 6093
• a: 9.8412 ± 0.0002 Å
• b: 17.0571 ± 0.0003 Å
• c: 15.9482 ± 0.0004 Å
• α: 90°
• β: 99.163 ± 0.001°
• γ: 90°
• Cell volume: 2642.94 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No