Information card for entry 7036232

Structure parameters

• Chemical name: 3
• Formula: C35 H28 F4 Ir N
• Calculated formula: C35 H28 F4 Ir N
• SMILES: [Ir]123456([n]7c(c8c(C1=C(c1c2cccc1)c1ccccc1)c(F)c(F)c(F)c8F)cccc7)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C
• Title of publication: Competition between vinylidene rearrangement and 1,2-insertion of carbon-disubstituted internal alkynes at a Cp*Ir(iii) complex.
• Authors of publication: Ikeda, Yousuke; Kodama, Shintaro; Tsuchida, Noriko; Ishii, Youichi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 40
• Pages of publication: 17448 - 17452
• a: 15.07 ± 0.003 Å
• b: 15.505 ± 0.003 Å
• c: 11.9747 ± 0.0018 Å
• α: 90°
• β: 104.628 ± 0.002°
• γ: 90°
• Cell volume: 2707.3 ± 0.9 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No