Information card for entry 7102546

Structure parameters

• Formula: C29 H45 Ir N2
• Calculated formula: C29 H45 Ir N2
• SMILES: [IrH4]1N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Synthesis of a beta-diiminate iridium tetrahydride for arene C-H bond activation.
• Authors of publication: Bernskoetter, Wesley H; Lobkovsky, Emil; Chirik, Paul J
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 7
• Pages of publication: 764 - 765
• a: 12.6062 ± 0.0007 Å
• b: 15.9992 ± 0.0009 Å
• c: 14.2536 ± 0.0008 Å
• α: 90°
• β: 105.309 ± 0.002°
• γ: 90°
• Cell volume: 2772.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.061
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No