Information card for entry 7016076

Structure parameters

• Formula: C24 H42 F4 Ir N O P2
• Calculated formula: C24 H42 F4 Ir N O P2
• SMILES: C(C)(C)[P](C(C)C)(C(C)C)[Ir](C#[O])(c1c(c(F)nc(c1F)F)F)[P](C(C)C)(C(C)C)C(C)C
• Title of publication: Facile oxidative addition of water at iridium: reactivity of trans-[Ir(4-C(5)NF(4))(H)(OH)(PiPr(3))(2)] towards CO(2) and NH(3).
• Authors of publication: Kläring, Paul; Pahl, Stefanie; Braun, Thomas; Penner, Anna
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 25
• Pages of publication: 6785 - 6791
• a: 9.6289 ± 0.0002 Å
• b: 16.0526 ± 0.0002 Å
• c: 36.1516 ± 0.0006 Å
• α: 90°
• β: 92.045 ± 0.001°
• γ: 90°
• Cell volume: 5584.35 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0474
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 0.867
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No