Information card for entry 1508293

Structure parameters

• Formula: C71.33 H53 F6 O0.33 P3 Ru
• Calculated formula: C71.3333 H53 F6 O0.333333 P3 Ru
• SMILES: [Ru]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)(=C=C(CC=C)C5c6ccccc6CCC(=C)C5)[cH]5[cH]1[cH]2[cH]3[cH]45.[P](F)(F)(F)(F)(F)[F-].Cc1ccccc1.c1ccccc1.OC
• Title of publication: Sequential allenylidene/vinylidene cyclization for stereoselective construction of bicyclic carbocycles from propargyl alcohol.
• Authors of publication: Ma, Hao-Wei; Lin, Ying-Chih; Huang, Shou-Ling
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 15
• Pages of publication: 3846 - 3849
• a: 35.4603 ± 0.0002 Å
• b: 35.4603 ± 0.0002 Å
• c: 25.4746 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 27741 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1625
• Weighted residual factors for all reflections included in the refinement: 0.1748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No