Information card for entry 7033367

Structure parameters

• Formula: C24 H43 B F4 Ir N O P2
• Calculated formula: C24 H43 B F4 Ir N O P2
• SMILES: [Ir]12([P](Cc3[n]2c(C[P]1(C(C)(C)C)C(C)(C)C)ccc3)(C(C)(C)C)C(C)(C)C)C#[O].[B](F)(F)(F)[F-]
• Title of publication: Iridium(I) PNP complexes in the sp³ C-H bond activation of methyl propanoate and related esters.
• Authors of publication: Coetzee, Jacorien; Eastham, Graham R.; Slawin, Alexandra M. Z.; Cole-Hamilton, David J
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 4
• Pages of publication: 1585 - 1591
• a: 12.306 ± 0.002 Å
• b: 8.3002 ± 0.0015 Å
• c: 28.365 ± 0.005 Å
• α: 90°
• β: 92.01 ± 0.005°
• γ: 90°
• Cell volume: 2895.5 ± 0.9 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 8
• 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: 0.0525
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No