Information card for entry 4089604

Structure parameters

• Formula: C26 H59 Ir N P3
• Calculated formula: C26 H59 Ir N P3
• SMILES: [Ir]12([P](CC)(CC)CC)([P](CC)(CC)CC)([P](CC)(CC)CC)C[CH]1=[CH]2/C=N/C(C)(C)C
• Title of publication: Synthesis, Spectroscopy, Structure, and Reactivity of Azapentadienyl-Rhodium-Phosphine and Azapentadienyl-Iridium-Phosphine Complexes1
• Authors of publication: Bleeke, John R.; Anutrasakda, Wipark; Rath, Nigam P.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 21
• Pages of publication: 6410
• a: 9.9443 ± 0.0006 Å
• b: 18.4115 ± 0.0011 Å
• c: 17.1842 ± 0.0011 Å
• α: 90°
• β: 97.046 ± 0.004°
• γ: 90°
• Cell volume: 3122.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No