Information card for entry 7039775

Structure parameters

• Formula: C38 H57 F6 Ir O2 P2
• Calculated formula: C38 H57 F6 Ir O2 P2
• SMILES: [Ir]123([P](Oc4c(cc(C(F)(F)F)c(c24)O[P]1(C(C)(C)C)C(C)(C)C)C(F)(F)F)(C(C)(C)C)C(C)(C)C)[CH]1=[CH]3CCCCCC1.c1ccccc1
• 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: 8.709 ± 0.005 Å
• b: 22.841 ± 0.005 Å
• c: 10.007 ± 0.005 Å
• α: 90°
• β: 92.394 ± 0.005°
• γ: 90°
• Cell volume: 1988.9 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No