Information card for entry 7009566

Structure parameters

• Formula: C45 H45 O4 P Ru
• Calculated formula: C45 H45 O4 P Ru
• SMILES: [Ru]123456([P](c7ccccc7)(c7ccccc7)c7ccccc7)([C](=CC(=O)OC)=[C]1=C(c1ccccc1)C=C2C(=O)OCC)[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: 22.793 ± 0.016 Å
• b: 18.423 ± 0.019 Å
• c: 9.378 ± 0.007 Å
• α: 76.63 ± 0.07°
• β: 83.96 ± 0.06°
• γ: 84.66 ± 0.07°
• Cell volume: 3800 ± 6 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: 0.086
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections: 1.403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.547
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No