Information card for entry 4109416

Structure parameters

• Formula: C20 H26 B Ir N6 O2
• Calculated formula: C20 H26 B Ir N6 O2
• SMILES: [Ir]123([n]4n(c(cc4C)C)[BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)(C#[O])C(C(=O)C3)=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: 8.0966 ± 0.0006 Å
• b: 19.5568 ± 0.0013 Å
• c: 14.0294 ± 0.001 Å
• α: 90°
• β: 94.738 ± 0.002°
• γ: 90°
• Cell volume: 2213.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No