Information card for entry 7705408

Structure parameters

• Formula: C43 H37 Ir N2 O5 P2
• Calculated formula: C43 H37 Ir N2 O5 P2
• SMILES: [Ir]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([n]1ccc(cc1)CO)C#[O].O=N(=O)[O-]
• Title of publication: Systematic evaluation of the electronic effect of aluminum-containing ligands in iridium-aluminum and rhodium-aluminum bimetallic complexes.
• Authors of publication: Charles, R. Malcolm; Taylor, Natalie S.; Mercado, Angel A.; Frost, Connor E.; Yokley, Timothy W.; Eckenhoff, William T.; Schley, Nathan D.; DeYonker, Nathan J.; Brewster, Timothy P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 37
• Pages of publication: 13029 - 13043
• a: 19.1415 ± 0.0005 Å
• b: 11.3474 ± 0.0003 Å
• c: 18.5807 ± 0.0004 Å
• α: 90°
• β: 110.521 ± 0.003°
• γ: 90°
• Cell volume: 3779.74 ± 0.18 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0442
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No