Information card for entry 7063907

Structure parameters

• Chemical name: [(1,2,5,6-η)-cycloocta-1,5-diene]-(3-{9-[2-(diphenylphosphanyl)ethyl]-9λ5-borabicyclo[3.3.1]nonan-9-yl}triaza-1,2-dien-2-ium-1-ide)-iridium
• Formula: C30 H40 B Ir N3 P
• Calculated formula: C30 H40 B Ir N3 P
• Title of publication: Primary and secondary coordination sphere Lewis acid interactions in β-phosphinoethylborane-ligated rhodium and iridium complexes
• Authors of publication: Nichols, Brian R.; Petersen, Jeffrey L.; Dolinar, Brian S.; Popp, Brian V.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 32
• Pages of publication: 14073 - 14081
• a: 12.0583 ± 0.0005 Å
• b: 14.141 ± 0.0005 Å
• c: 16.6581 ± 0.0006 Å
• α: 90°
• β: 101.654 ± 0.0011°
• γ: 90°
• Cell volume: 2781.92 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0341
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No