Information card for entry 7036230

Structure parameters

• Chemical name: 1
• Formula: C21 H19 Cl F4 Ir N
• Calculated formula: C21 H19 Cl F4 Ir N
• SMILES: [Ir]12345(Cl)([n]6c(c7c1c(F)c(F)c(F)c7F)cccc6)[c]1([c]2([c]3([c]4([c]51C)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: 8.4111 ± 0.001 Å
• b: 16.1321 ± 0.0019 Å
• c: 13.86 ± 0.0017 Å
• α: 90°
• β: 94.1658 ± 0.0017°
• γ: 90°
• Cell volume: 1875.7 ± 0.4 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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 significantly intense reflections: 0.024
• Weighted residual factors for all reflections included in the refinement: 0.0532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No