Information card for entry 1501957

Structure parameters

• Formula: C42 H28 F6 N O3 P Ru
• Calculated formula: C42 H28 F6 N O3 P Ru
• SMILES: [Ru]1([P](c2c(cccc2)C#N)(c2ccccc2)c2ccccc2)(C(=C(C(=C1C(F)(F)F)c1ccc(cc1)C)c1ccc(cc1)C)C(F)(F)F)(C#[O])(C#[O])C#[O]
• Title of publication: Ruthenium-catalyzed regioselective [2 + 2 + 2] cyclotrimerization of trifluoromethyl group substituted internal alkynes.
• Authors of publication: Kawatsura, Motoi; Yamamoto, Mitsuaki; Namioka, Junya; Kajita, Koji; Hirakawa, Takuya; Itoh, Toshiyuki
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1001 - 1003
• a: 11.192 ± 0.005 Å
• b: 18.427 ± 0.005 Å
• c: 18.549 ± 0.006 Å
• α: 90°
• β: 97.869 ± 0.017°
• γ: 90°
• Cell volume: 3789 ± 2 ų
• Cell temperature: 173.1 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• 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: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No