Information card for entry 4077051

Structure parameters

• Formula: C50 H42 B Cl18 F4 Ir O P2
• Calculated formula: C53 H45 B Cl9 F4 Ir O P2
• SMILES: [Ir]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(C#[O])C=CC=CC\1=C\c1ccc(cc1)C.ClC(Cl)Cl.ClC(Cl)Cl.[B](F)(F)(F)[F-].C(Cl)(Cl)Cl
• Title of publication: Regio- and Stereoselective C−C Bond Formation between Alkynes: Synthesis of Linear Dienynes from Alkynes
• Authors of publication: Chin, Chong Shik; Kim, Mieock; Lee, Hyungeui; Noh, Soyoung; Ok, Kang Min
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 22
• Pages of publication: 4785
• a: 17.698 ± 0.002 Å
• b: 16.6739 ± 0.0019 Å
• c: 20.021 ± 0.002 Å
• α: 90°
• β: 108.37 ± 0.002°
• γ: 90°
• Cell volume: 5607 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0896
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No