Information card for entry 7039776

Structure parameters

• Chemical name: (n2,n2-Cycloocta-1,5-diene)-chloro-(di-tert-butylphosphinous acid)-iridium
• Formula: C16 H31 Cl Ir O P
• Calculated formula: C16 H31 Cl Ir O P
• SMILES: [P](C(C)(C)C)(C(C)(C)C)(O)[Ir]123(Cl)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• Title of publication: An electron poor iridium pincer complex for catalytic alkane dehydrogenation.
• Authors of publication: Kovalenko, Oleksandr O.; Wendt, Ola F.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 40
• Pages of publication: 15963 - 15969
• a: 7.9673 ± 0.0001 Å
• b: 15.3786 ± 0.0002 Å
• c: 14.8875 ± 0.0003 Å
• α: 90°
• β: 98.12 ± 0.002°
• γ: 90°
• Cell volume: 1805.82 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0538
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No