Information card for entry 4072403

Structure parameters

• Common name: compound 2a.solv (L-585-4c, 967mp)
• Formula: C29 H42 B Ir N6 O2
• Calculated formula: C29 H42 B Ir N6 O2
• SMILES: [Ir]123([n]4n([BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)c(cc4C)C)(=C(OCC)CC(OCC)C3)c1ccccc1
• Title of publication: Generation of Metallacyclic Structures from the Reactions of Vinyl Ethers with a TpMe2IrIIICompound
• Authors of publication: Paneque, Margarita; Poveda, Manuel L.; Santos, Laura L.; Carmona, Ernesto; Mereiter, Kurt
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 23
• Pages of publication: 6353
• a: 11.201 ± 0.0005 Å
• b: 17.6163 ± 0.0008 Å
• c: 16.7825 ± 0.0008 Å
• α: 90°
• β: 94.928 ± 0.001°
• γ: 90°
• Cell volume: 3299.3 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0262
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections included in the refinement: 0.0509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No