Information card for entry 4111098

Structure parameters

• Formula: C80 H72 F3 O3 P5 Ru S
• Calculated formula: C80 H72 F3 O3 P5 Ru S
• SMILES: [RuH]12([P]3=CC(c4c3cccc4)(c3ccccc3)c3ccccc3)([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.c1(ccccc1)C
• Title of publication: A Synthetic Cycle for the Ruthenium-Promoted Formation of 1H-Phosphindoles from Phosphaalkynes
• Authors of publication: Joseph G. Cordaro; Daniel Stein; Hansjörg Grützmacher
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 14962 - 14971
• a: 17.285 ± 0.007 Å
• b: 17.059 ± 0.007 Å
• c: 23.956 ± 0.01 Å
• α: 90°
• β: 101.116 ± 0.008°
• γ: 90°
• Cell volume: 6931 ± 5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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 all reflections: 0.1224
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No