Information card for entry 7009564

Structure parameters

• Formula: C44 H43 O4 P Ru
• Calculated formula: C44 H43 O4 P Ru
• SMILES: [Ru]123456([C]([CH]2=[CH]1C(=O)OC)=C(c1ccccc1)C#CC(=O)OC)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C
• Title of publication: Oligomerisation of alkynes at a pentamethylcyclopentadienylruthenium centre †
• Authors of publication: Bruce, Michael I.; Hall, Ben C.; Skelton, Brian W.; White, Allan H.; Zaitseva, Natasha N.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 14
• Pages of publication: 2279
• a: 18.013 ± 0.006 Å
• b: 10.666 ± 0.005 Å
• c: 10.382 ± 0.002 Å
• α: 108.41 ± 0.03°
• β: 95.62 ± 0.02°
• γ: 91.7 ± 0.03°
• Cell volume: 1879.6 ± 1.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections: 1.638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.803
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No